2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid

C21H19ClN2O4S — CID 154099658

IUPAC2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl
InChIInChI=1S/C21H19ClN2O4S/c1-24(16-10-6-3-7-11-16)29(27,28)20-12-17(21(25)26)19(13-18(20)22)23-14-15-8-4-2-5-9-15/h2-13,23H,14H2,1H3,(H,25,26)
InChIKeySULIWCUUYDLMPO-UHFFFAOYSA-N
MW430.91 g/mol
LogP4.48
Rot. Bonds7

About 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid

2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid (PubChem CID 154099658) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid
PubChem CID154099658
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid
SMILESCN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl
InChIInChI=1S/C21H19ClN2O4S/c1-24(16-10-6-3-7-11-16)29(27,28)20-12-17(21(25)26)19(13-18(20)22)23-14-15-8-4-2-5-9-15/h2-13,23H,14H2,1H3,(H,25,26)
InChIKeySULIWCUUYDLMPO-UHFFFAOYSA-N
XLogP4.48
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(benzylamino)-4-chloro-5-sulfamoylbenzamide
CID 126508254
4-chloro-2-fluoro-5-[(2-fluorophenyl)-methylsulfamoyl]benzoic acid
CID 154747396
5-methyl-2-[methyl(phenyl)sulfamoyl]benzoic acid
CID 13394534
2-chloro-N-[(3-fluorophenyl)methyl]-5-[methyl(phenyl)sulfamoyl]benzamide
CID 78852465
2,4-dichloro-5-[(2-hydroxyphenyl)-methylsulfamoyl]-N-phenylbenzamide
CID 26435626
N-[(2S)-butan-2-yl]-2-[methyl(phenyl)sulfamoyl]benzamide
CID 95374636
4-chloro-2-(furan-2-ylmethylamino)-5-[(4-methoxyphenyl)methylsulfamoyl]benzoic acid
CID 155452009
methyl 4-[[[2-chloro-5-[methyl(phenyl)sulfamoyl]benzoyl]amino]methyl]benzoate
CID 2334810
2,4-dichloro-5-[ethyl(phenyl)sulfamoyl]-N-methyl-N-phenylbenzamide
CID 34495212
4-chloro-5-sulfamoyl-2-(thiophen-2-ylmethylamino)benzoic acid
CID 67131835
2-chloro-5-[methyl(phenyl)sulfamoyl]-N,N-di(propan-2-yl)benzamide
CID 78843267
4-chloro-3-[methyl(phenyl)sulfamoyl]-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 32986710

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid (CID 154099658) is 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid is CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)O)c(NCc2ccccc2)cc1Cl.
What is the InChIKey of 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid?
The InChIKey is SULIWCUUYDLMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-24(16-10-6-3-7-11-16)29(27,28)20-12-17(21(25)26)19(13-18(20)22)23-14-15-8-4-2-5-9-15/h2-13,23H,14H2,1H3,(H,25,26).
What are the key properties of 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid?
2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid has a molecular weight of 430.91 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-4-chloro-5-[methyl(phenyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 154099658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).