ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate

C23H22ClNO4S — CID 5012810

IUPACethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO4S/c1-2-29-23(26)20-10-8-19(9-11-20)17-25(16-18-6-4-3-5-7-18)30(27,28)22-14-12-21(24)13-15-22/h3-15H,2,16-17H2,1H3
InChIKeyWNOQJCSZGCKQKH-UHFFFAOYSA-N
MW443.95 g/mol
LogP4.91
Rot. Bonds8

About ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate

ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate (PubChem CID 5012810) has the molecular formula C23H22ClNO4S and a molecular weight of 443.95 g/mol. Its IUPAC name is ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate
PubChem CID5012810
Molecular FormulaC23H22ClNO4S
Molecular Weight443.95 g/mol
Exact Mass443.10
IUPAC Nameethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate
SMILESCCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H22ClNO4S/c1-2-29-23(26)20-10-8-19(9-11-20)17-25(16-18-6-4-3-5-7-18)30(27,28)22-14-12-21(24)13-15-22/h3-15H,2,16-17H2,1H3
InChIKeyWNOQJCSZGCKQKH-UHFFFAOYSA-N
XLogP4.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(N-benzyl-4-chlorobenzenesulfonamido)methyl]benzoic acid
CID 2396278
Ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]cyclohexane-1-carboxylate
CID 16034015
4-{[(4-Chloro-benzenesulfonyl)-(2-fluoro-benzyl)-amino]-methyl}-2-fluorobenzoic acid
CID 46891328
Ethyl 1-(4-chlorophenyl)sulfonyl-2-(4-methylphenyl)-2,5-dihydropyrrole-3-carboxylate
CID 51359109
methyl 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]benzoate
CID 54583678
4-[[(4-Chlorophenyl)sulfonyl-pentan-3-ylamino]methyl]benzoic acid
CID 66978859
Ethyl 1-(4-chlorophenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359180
Ethyl 2-(4-chlorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359110
Ethyl 4-[[(4-fluoro-3-methylphenyl)sulfonyl-[(2-methylphenyl)methyl]amino]methyl]benzoate
CID 3582652
Ethyl 4-({N-[(4-fluorophenyl)methyl]4-fluorobenzenesulfonamido}methyl)benzoate
CID 4364279
4-[(4-Chloro-benzyl)-phenethyl-sulfamoyl]-benzoic acid
CID 1428955
(2-Amino-2-oxoethyl) 5-[benzyl(methyl)sulfamoyl]-2-chlorobenzoate
CID 2417975

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate?
The IUPAC name of ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate (CID 5012810) is ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate.
What is the SMILES notation for ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate?
The canonical SMILES for ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate is CCOC(=O)c1ccc(CN(Cc2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate?
The InChIKey is WNOQJCSZGCKQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClNO4S/c1-2-29-23(26)20-10-8-19(9-11-20)17-25(16-18-6-4-3-5-7-18)30(27,28)22-14-12-21(24)13-15-22/h3-15H,2,16-17H2,1H3.
What are the key properties of ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate?
ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate has a molecular weight of 443.95 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[benzyl-(4-chlorophenyl)sulfonylamino]methyl]benzoate is sourced from PubChem (CID 5012810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).