3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid

C15H15NO6S2 — CID 169371114

IUPAC3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C15H15NO6S2/c1-10-3-5-13(6-4-10)24(21,22)16-12-7-11(15(17)18)8-14(9-12)23(2,19)20/h3-9,16H,1-2H3,(H,17,18)
InChIKeyVGKUQTGAOCMLPX-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.90
Rot. Bonds5

About 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid

3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid (PubChem CID 169371114) has the molecular formula C15H15NO6S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
PubChem CID169371114
Molecular FormulaC15H15NO6S2
Molecular Weight369.42 g/mol
Exact Mass369.03
IUPAC Name3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C15H15NO6S2/c1-10-3-5-13(6-4-10)24(21,22)16-12-7-11(15(17)18)8-14(9-12)23(2,19)20/h3-9,16H,1-2H3,(H,17,18)
InChIKeyVGKUQTGAOCMLPX-UHFFFAOYSA-N
XLogP1.90
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(furan-3-ylsulfonylamino)-5-methylsulfonylbenzoic acid
CID 154743275
3-[(4-methylphenyl)sulfamoyl]benzoic acid
CID 834756
4-[(3-fluoro-5-methylphenyl)sulfamoyl]benzoic acid
CID 79041528
4-[2-[4-[(4-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689392
3-[5-(4-methylphenyl)pentanoylamino]-5-methylsulfonylbenzoic acid
CID 119257758
dipropan-2-yl 5-[(4-methylphenyl)sulfonylamino]benzene-1,3-dicarboxylate
CID 22773030
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373067
3-[3-(2,4-dimethylphenyl)propanoylamino]-5-methylsulfonylbenzoic acid
CID 119257783
3-iodo-4-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169370314
5-[(8-carboxy-6-hydroxy-5-methylnaphthalen-2-yl)sulfonylamino]benzene-1,3-dicarboxylic acid
CID 21022811
4-[(4-methylphenyl)sulfonylamino]benzamide
CID 837332
N-(3,5-dinitrophenyl)-4-methylbenzenesulfonamide
CID 169370127

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid (CID 169371114) is 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid is Cc1ccc(S(=O)(=O)Nc2cc(C(=O)O)cc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid?
The InChIKey is VGKUQTGAOCMLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S2/c1-10-3-5-13(6-4-10)24(21,22)16-12-7-11(15(17)18)8-14(9-12)23(2,19)20/h3-9,16H,1-2H3,(H,17,18).
What are the key properties of 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid?
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid has a molecular weight of 369.42 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 169371114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).