ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate

C21H19ClN2O4S — CID 60611098

IUPACethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-2-28-21(25)17-6-3-7-20(13-17)29(26,27)24(15-16-5-4-12-23-14-16)19-10-8-18(22)9-11-19/h3-14H,2,15H2,1H3
InChIKeyCVTYYTOBPGCKKJ-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.31
Rot. Bonds7

About ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate

ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate (PubChem CID 60611098) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
PubChem CID60611098
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Nameethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1
InChIInChI=1S/C21H19ClN2O4S/c1-2-28-21(25)17-6-3-7-20(13-17)29(26,27)24(15-16-5-4-12-23-14-16)19-10-8-18(22)9-11-19/h3-14H,2,15H2,1H3
InChIKeyCVTYYTOBPGCKKJ-UHFFFAOYSA-N
XLogP4.31
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360476
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 52634255
4-bromo-N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634270
ethyl N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)carbamate
CID 110361011
N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360446
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[[2-(4-chlorophenyl)sulfanylacetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22781341
4-acetyl-N-(4-methylphenyl)-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 110360477
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 52634275
2-bromo-N-(4-chlorophenyl)-4-methyl-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 52634284
[2-(diethylamino)-2-oxoethyl] 3-[benzyl(phenyl)sulfamoyl]benzoate
CID 40919367
N-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)propane-2-sulfonamide
CID 14720281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate (CID 60611098) is ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)N(Cc2cccnc2)c2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
The InChIKey is CVTYYTOBPGCKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-2-28-21(25)17-6-3-7-20(13-17)29(26,27)24(15-16-5-4-12-23-14-16)19-10-8-18(22)9-11-19/h3-14H,2,15H2,1H3.
What are the key properties of ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate?
ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate has a molecular weight of 430.91 g/mol, XLogP of 4.31, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 60611098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).