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ethyl N-(4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl)carbamate
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ChemBase ID:
168473
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Molecular Formular:
C19H21ClN2O6S
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Molecular Mass:
440.89784
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Monoisotopic Mass:
440.08088508
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SMILES and InChIs
SMILES:
c1(ccc(c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)OCC)OC)Cl
Canonical SMILES:
CCOC(=O)NS(=O)(=O)c1ccc(cc1)CCNC(=O)c1cc(Cl)ccc1OC
InChI:
InChI=1S/C19H21ClN2O6S/c1-3-28-19(24)22-29(25,26)15-7-4-13(5-8-15)10-11-21-18(23)16-12-14(20)6-9-17(16)27-2/h4-9,12H,3,10-11H2,1-2H3,(H,21,23)(H,22,24)
InChIKey:
QQBBSWCTNXVUBY-UHFFFAOYSA-N
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Cite this record
CBID:168473 http://www.chembase.cn/molecule-168473.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl N-(4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl)carbamate
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IUPAC Traditional name
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ethyl N-(4-{2-[(5-chloro-2-methoxyphenyl)formamido]ethyl}benzenesulfonyl)carbamate
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Synonyms
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[p-[2-(5-chloro-o-anisamido)ethyl]phenyl]sulfonyl]Carbamic acid, [ethyl ester
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[[4-[2-[(5-chloro-2-methoxybenzoyl)amino]ethyl]phenyl]sulfonyl]Carbamic acid, , ethyl ester
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Ethyl 4-[2-(5-Chloro-2-methoxybenzamido)ethyl]benzene Sulfonamide Carbamate
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CAS Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
Data Source
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Data ID
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Price
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TRC
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CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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2.9470139
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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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LogD (pH = 5.5)
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2.1441798
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LogD (pH = 7.4)
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2.1349823
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Log P
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3.0778081
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Molar Refractivity
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108.7647 cm3
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Polarizability
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42.51107 Å3
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Polar Surface Area
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110.8 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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DETAILS
DETAILS
TRC
PATENTS
PATENTS
PubChem Patent
Google Patent