[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid

C21H19ClN2O4S — CID 175349501

IUPAC[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-14-18(22)6-4-8-19(14)24-20-7-3-2-5-17(20)21(25)23-16-11-9-15(10-12-16)13-29(26,27)28/h2-12,24H,13H2,1H3,(H,23,25)(H,26,27,28)
InChIKeyOSHZCKSUCJNBAR-UHFFFAOYSA-N
MW430.91 g/mol
LogP5.03
Rot. Bonds6

About [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid

[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid (PubChem CID 175349501) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid.

Molecular Properties

Compound Name[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid
PubChem CID175349501
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Name[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(CS(=O)(=O)O)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-14-18(22)6-4-8-19(14)24-20-7-3-2-5-17(20)21(25)23-16-11-9-15(10-12-16)13-29(26,27)28/h2-12,24H,13H2,1H3,(H,23,25)(H,26,27,28)
InChIKeyOSHZCKSUCJNBAR-UHFFFAOYSA-N
XLogP5.03
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.91
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-anilino-N-[4-(sulfamoylmethyl)phenyl]benzamide
CID 55616235
copper bis(2-(3-chloro-2-methylanilino)benzoate)
CID 132532819
N-(4-acetylphenyl)-2-(2,3-dimethylanilino)benzamide
CID 18207871
2-(3-chloro-2-methylanilino)-N-(4-ethylphenyl)pyrimidine-5-carboxamide
CID 109267440
N-(3-chloro-2-methylphenyl)-2-(propylamino)benzamide
CID 62186612
N'-(3-chloro-2-methylphenyl)-N-(4-ethylphenyl)oxamide
CID 45000329
bis[[2-(3-chloro-2-methylanilino)benzoyl]oxy]bismuthanyl 2-(3-chloro-2-methylanilino)benzoate
CID 140564358
N-(3-chloro-2-methylphenyl)-2-ethoxybenzamide
CID 723566
2-(3-chloro-2-methylanilino)-N-[3-(diethylamino)propyl]benzamide
CID 163509812
2-(3-chloro-2-methylanilino)benzenecarbothioamide
CID 29053926
1-benzyl-N-(3-chloro-2-methylphenyl)-2-oxopyridine-3-carboxamide
CID 7422717
2-[(2-chlorobenzoyl)amino]-N-(3-methylphenyl)benzamide
CID 29448368

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid?
The IUPAC name of [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid (CID 175349501) is [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid.
What is the SMILES notation for [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid?
The canonical SMILES for [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid is Cc1c(Cl)cccc1Nc1ccccc1C(=O)Nc1ccc(CS(=O)(=O)O)cc1.
What is the InChIKey of [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid?
The InChIKey is OSHZCKSUCJNBAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-14-18(22)6-4-8-19(14)24-20-7-3-2-5-17(20)21(25)23-16-11-9-15(10-12-16)13-29(26,27)28/h2-12,24H,13H2,1H3,(H,23,25)(H,26,27,28).
What are the key properties of [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid?
[4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid has a molecular weight of 430.91 g/mol, XLogP of 5.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(3-chloro-2-methylanilino)benzoyl]amino]phenyl]methanesulfonic acid is sourced from PubChem (CID 175349501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).