4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid

C20H14ClN3O4S — CID 118719633

IUPAC4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
SMILESN#Cc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C20H14ClN3O4S/c21-18-10-15(11-22)12-23-19(18)24(13-14-4-2-1-3-5-14)29(27,28)17-8-6-16(7-9-17)20(25)26/h1-10,12H,13H2,(H,25,26)
InChIKeyXXTHOHPFBLTZIQ-UHFFFAOYSA-N
MW427.87 g/mol
LogP3.70
Rot. Bonds6

About 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid

4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid (PubChem CID 118719633) has the molecular formula C20H14ClN3O4S and a molecular weight of 427.87 g/mol. Its IUPAC name is 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
PubChem CID118719633
Molecular FormulaC20H14ClN3O4S
Molecular Weight427.87 g/mol
Exact Mass427.04
IUPAC Name4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid
SMILESN#Cc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1
InChIInChI=1S/C20H14ClN3O4S/c21-18-10-15(11-22)12-23-19(18)24(13-14-4-2-1-3-5-14)29(27,28)17-8-6-16(7-9-17)20(25)26/h1-10,12H,13H2,(H,25,26)
InChIKeyXXTHOHPFBLTZIQ-UHFFFAOYSA-N
XLogP3.70
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[benzyl-(3,5-dichloro-2-pyridinyl)sulfamoyl]benzoate
CID 66601084
N-(3,5-dichloro-2-pyridinyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 141280137
6-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]pyridine-3-carboxylic acid
CID 70829040
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
CID 66601030
methyl 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(4-methylphenyl)methyl]sulfamoyl]benzoate
CID 66601329
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylbenzenesulfonamide
CID 141280135
4-[[(3,4-dichlorophenyl)sulfonyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 66978824
sodium 4-[benzyl-(4-methylisoquinolin-3-yl)sulfamoyl]benzoate
CID 91937401
N-benzyl-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-fluorobenzenesulfonamide
CID 141280144
4-[(4-bromoisoquinolin-3-yl)-[[4-(trifluoromethoxy)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937463
4-[(4-methylisoquinolin-3-yl)-[[4-(3,3,4,4,4-pentafluoro-2-hydroxybutan-2-yl)phenyl]methyl]sulfamoyl]benzoic acid
CID 91937495
4-[(4-methylisoquinolin-3-yl)-[[4-[[1-(trifluoromethyl)cyclopropyl]methyl]phenyl]methyl]sulfamoyl]benzoic acid
CID 91937511

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid (CID 118719633) is 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid is N#Cc1cnc(N(Cc2ccccc2)S(=O)(=O)c2ccc(C(=O)O)cc2)c(Cl)c1.
What is the InChIKey of 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid?
The InChIKey is XXTHOHPFBLTZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClN3O4S/c21-18-10-15(11-22)12-23-19(18)24(13-14-4-2-1-3-5-14)29(27,28)17-8-6-16(7-9-17)20(25)26/h1-10,12H,13H2,(H,25,26).
What are the key properties of 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid?
4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid has a molecular weight of 427.87 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-(3-chloro-5-cyano-2-pyridinyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 118719633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).