2-chloro-4-(2-methylsulfonylanilino)benzoic acid

C14H12ClNO4S — CID 61399248

IUPAC2-chloro-4-(2-methylsulfonylanilino)benzoic acid
SMILESCS(=O)(=O)c1ccccc1Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H12ClNO4S/c1-21(19,20)13-5-3-2-4-12(13)16-9-6-7-10(14(17)18)11(15)8-9/h2-8,16H,1H3,(H,17,18)
InChIKeyHYFIZNXEDSZAEV-UHFFFAOYSA-N
MW325.77 g/mol
LogP3.19
Rot. Bonds4

About 2-chloro-4-(2-methylsulfonylanilino)benzoic acid

2-chloro-4-(2-methylsulfonylanilino)benzoic acid (PubChem CID 61399248) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is 2-chloro-4-(2-methylsulfonylanilino)benzoic acid.

Molecular Properties

Compound Name2-chloro-4-(2-methylsulfonylanilino)benzoic acid
PubChem CID61399248
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name2-chloro-4-(2-methylsulfonylanilino)benzoic acid
SMILESCS(=O)(=O)c1ccccc1Nc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C14H12ClNO4S/c1-21(19,20)13-5-3-2-4-12(13)16-9-6-7-10(14(17)18)11(15)8-9/h2-8,16H,1H3,(H,17,18)
InChIKeyHYFIZNXEDSZAEV-UHFFFAOYSA-N
XLogP3.19
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-(2-nitroanilino)benzoic acid
CID 61399202
2-chloro-4-[(1,3-dimethylpyrazol-4-yl)amino]benzoic acid
CID 102807400
5-(2-chloroanilino)-2-fluorobenzoic acid
CID 82536969
4-[(2-bromophenyl)carbamoylamino]-2-chlorobenzoic acid
CID 61398747
2-(3-chloro-4-fluoroanilino)-N-methylbenzenesulfonamide
CID 43454338
2-chloro-4-(ethylsulfamoylamino)benzoic acid
CID 114805820
2-chloro-4-[4-(trifluoromethyl)anilino]benzoic acid
CID 63499316
2-chloro-4-[[methyl(phenyl)carbamoyl]amino]benzoic acid
CID 61398621
2-chloro-5-[2-(trifluoromethyl)anilino]benzoic acid
CID 63500586
2-chloro-4-[2-(methanesulfonamido)ethylcarbamoylamino]benzoic acid
CID 61399177
2-chloro-4-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)amino]benzoic acid
CID 61399145
5-(4-carbamoyl-3-chloroanilino)-2-chlorobenzoic acid
CID 62945822

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(2-methylsulfonylanilino)benzoic acid?
The IUPAC name of 2-chloro-4-(2-methylsulfonylanilino)benzoic acid (CID 61399248) is 2-chloro-4-(2-methylsulfonylanilino)benzoic acid.
What is the SMILES notation for 2-chloro-4-(2-methylsulfonylanilino)benzoic acid?
The canonical SMILES for 2-chloro-4-(2-methylsulfonylanilino)benzoic acid is CS(=O)(=O)c1ccccc1Nc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-(2-methylsulfonylanilino)benzoic acid?
The InChIKey is HYFIZNXEDSZAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-21(19,20)13-5-3-2-4-12(13)16-9-6-7-10(14(17)18)11(15)8-9/h2-8,16H,1H3,(H,17,18).
What are the key properties of 2-chloro-4-(2-methylsulfonylanilino)benzoic acid?
2-chloro-4-(2-methylsulfonylanilino)benzoic acid has a molecular weight of 325.77 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(2-methylsulfonylanilino)benzoic acid is sourced from PubChem (CID 61399248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).