3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid

C15H15NO6S2 — CID 43069587

IUPAC3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H15NO6S2/c1-10-4-3-5-13(15(17)18)14(10)16-24(21,22)12-8-6-11(7-9-12)23(2,19)20/h3-9,16H,1-2H3,(H,17,18)
InChIKeyUBKJESPQRDLPHX-UHFFFAOYSA-N
MW369.42 g/mol
LogP1.90
Rot. Bonds5

About 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid

3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid (PubChem CID 43069587) has the molecular formula C15H15NO6S2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
PubChem CID43069587
Molecular FormulaC15H15NO6S2
Molecular Weight369.42 g/mol
Exact Mass369.03
IUPAC Name3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H15NO6S2/c1-10-4-3-5-13(15(17)18)14(10)16-24(21,22)12-8-6-11(7-9-12)23(2,19)20/h3-9,16H,1-2H3,(H,17,18)
InChIKeyUBKJESPQRDLPHX-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

2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 39839388
2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245036
methyl 2-[(4-fluorophenyl)sulfonylamino]-3-methylbenzoate
CID 22633909
2-[[4-(4,5-dichloro-6-oxopyridazin-1-yl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069586
3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455802
2-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzamide
CID 36591620
3-fluoro-2-[(4-iodophenyl)sulfonylamino]benzoic acid
CID 80583769
2-[[4-[4-[(2-carboxy-6-methoxyphenyl)sulfamoyl]phenyl]phenyl]sulfonylamino]-3-methoxybenzoic acid
CID 11250505

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid (CID 43069587) is 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid is Cc1cccc(C(=O)O)c1NS(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid?
The InChIKey is UBKJESPQRDLPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO6S2/c1-10-4-3-5-13(15(17)18)14(10)16-24(21,22)12-8-6-11(7-9-12)23(2,19)20/h3-9,16H,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid?
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic 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-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 43069587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).