4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid

C21H18ClNO4S — CID 1314337

IUPAC4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClNO4S/c1-15-19(22)8-5-9-20(15)23(28(26,27)18-6-3-2-4-7-18)14-16-10-12-17(13-11-16)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKeyVDUXXDQAJBFISC-UHFFFAOYSA-N
MW415.90 g/mol
LogP4.74
Rot. Bonds6

About 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid

4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid (PubChem CID 1314337) has the molecular formula C21H18ClNO4S and a molecular weight of 415.90 g/mol. Its IUPAC name is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid
PubChem CID1314337
Molecular FormulaC21H18ClNO4S
Molecular Weight415.90 g/mol
Exact Mass415.06
IUPAC Name4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid
SMILESCc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H18ClNO4S/c1-15-19(22)8-5-9-20(15)23(28(26,27)18-6-3-2-4-7-18)14-16-10-12-17(13-11-16)21(24)25/h2-13H,14H2,1H3,(H,24,25)
InChIKeyVDUXXDQAJBFISC-UHFFFAOYSA-N
XLogP4.74
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.90
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[Benzyl(4-chlorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2357151
3-[Benzyl(phenyl)sulfamoyl]benzoic acid
CID 2389222
4-[(N-benzyl-4-chlorobenzenesulfonamido)methyl]benzoic acid
CID 2396278
3-[Benzyl(4-fluorophenyl)sulfamoyl]-4-chlorobenzoic acid
CID 3688235
3-[Butyl(phenyl)sulfamoyl]benzoic acid
CID 2329095
5-[Benzyl-(3-trifluoromethyl-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 2389220
3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(phenyl)sulfamoyl]-4-chlorobenzoic acid
CID 2440137
5-[Benzyl-(2-chloro-phenyl)-sulfamoyl]-2-chloro-benzoic acid
CID 5003977
2-Chloro-5-[ethyl(phenyl)sulfamoyl]benzoic acid
CID 2329637
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
5-[Benzyl(4-chlorophenyl)sulfamoyl]-2-chlorobenzoic acid
CID 3739036

Frequently Asked Questions

What is the IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid?
The IUPAC name of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid (CID 1314337) is 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid.
What is the SMILES notation for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid?
The canonical SMILES for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid is Cc1c(Cl)cccc1N(Cc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid?
The InChIKey is VDUXXDQAJBFISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClNO4S/c1-15-19(22)8-5-9-20(15)23(28(26,27)18-6-3-2-4-7-18)14-16-10-12-17(13-11-16)21(24)25/h2-13H,14H2,1H3,(H,24,25).
What are the key properties of 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid?
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid has a molecular weight of 415.90 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]benzoic acid is sourced from PubChem (CID 1314337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).