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ethyl 4-[(2-methyl-5-sulfamoylphenyl)carbamoyl]piperazine-1-carboxylate
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ChemBase ID:
510171
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Molecular Formular:
C15H22N4O5S
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Molecular Mass:
370.42398
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Monoisotopic Mass:
370.13109082
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SMILES and InChIs
SMILES:
S(=O)(=O)(c1cc(NC(=O)N2CCN(C(=O)OCC)CC2)c(cc1)C)N
Canonical SMILES:
CCOC(=O)N1CCN(CC1)C(=O)Nc1cc(ccc1C)S(=O)(=O)N
InChI:
InChI=1S/C15H22N4O5S/c1-3-24-15(21)19-8-6-18(7-9-19)14(20)17-13-10-12(25(16,22)23)5-4-11(13)2/h4-5,10H,3,6-9H2,1-2H3,(H,17,20)(H2,16,22,23)
InChIKey:
VNCVEYXNAABFLU-UHFFFAOYSA-N
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Cite this record
CBID:510171 http://www.chembase.cn/molecule-510171.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl 4-[(2-methyl-5-sulfamoylphenyl)carbamoyl]piperazine-1-carboxylate
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IUPAC Traditional name
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ethyl 4-[(2-methyl-5-sulfamoylphenyl)carbamoyl]piperazine-1-carboxylate
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Synonyms
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ethyl 4-({[5-(aminosulfonyl)-2-methylphenyl]amino}carbonyl)piperazine-1-carboxylate
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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10.315283
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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0.49432206
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LogD (pH = 7.4)
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0.49386054
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Log P
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0.49432793
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Molar Refractivity
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93.2837 cm3
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Polarizability
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35.74691 Å3
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Polar Surface Area
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122.04 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-0.84
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LOG S
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-2.49
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Polar Surface Area
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122.04 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent