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162103974 molecular structure
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2-chloro-N-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}propanamide

ChemBase ID: 72083
Molecular Formular: C12H13ClN4O3S2
Molecular Mass: 360.83962
Monoisotopic Mass: 360.01175998
SMILES and InChIs

SMILES:
S(=O)(=O)(Nc1sc(nn1)C)c1ccc(NC(=O)C(Cl)C)cc1
Canonical SMILES:
O=C(C(Cl)C)Nc1ccc(cc1)S(=O)(=O)Nc1nnc(s1)C
InChI:
InChI=1S/C12H13ClN4O3S2/c1-7(13)11(18)14-9-3-5-10(6-4-9)22(19,20)17-12-16-15-8(2)21-12/h3-7H,1-2H3,(H,14,18)(H,16,17)
InChIKey:
DQFTWSKVVJDSSE-UHFFFAOYSA-N

Cite this record

CBID:72083 http://www.chembase.cn/molecule-72083.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}propanamide
IUPAC Traditional name
2-chloro-N-{4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl}propanamide
Synonyms
2-Chloro-N-(4-{[(5-methyl-1,3,4-thiadiazol-2-yl)amino]sulfonyl}phenyl)propanamide
PubChem SID
162103974
PubChem CID
71299941

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299941 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.595513  H Acceptors
H Donor LogD (pH = 5.5) 1.3575145 
LogD (pH = 7.4) 0.75661665  Log P 1.3870903 
Molar Refractivity 86.2455 cm3 Polarizability 32.63708 Å3
Polar Surface Area 101.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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