3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid

C11H15NO6S2 — CID 63245036

IUPAC3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H15NO6S2/c1-8-4-3-5-9(11(13)14)10(8)12-20(17,18)7-6-19(2,15)16/h3-5,12H,6-7H2,1-2H3,(H,13,14)
InChIKeyHPIBTHGTAIVQFC-UHFFFAOYSA-N
MW321.38 g/mol
LogP0.48
Rot. Bonds6

About 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid

3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid (PubChem CID 63245036) has the molecular formula C11H15NO6S2 and a molecular weight of 321.38 g/mol. Its IUPAC name is 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
PubChem CID63245036
Molecular FormulaC11H15NO6S2
Molecular Weight321.38 g/mol
Exact Mass321.03
IUPAC Name3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C11H15NO6S2/c1-8-4-3-5-9(11(13)14)10(8)12-20(17,18)7-6-19(2,15)16/h3-5,12H,6-7H2,1-2H3,(H,13,14)
InChIKeyHPIBTHGTAIVQFC-UHFFFAOYSA-N
XLogP0.48
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
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2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
CID 61455802
3-methyl-2-(2-methylsulfonylethylsulfanyl)benzoic acid
CID 107112693
2-[(4-methoxycarbonylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 43069593
3-methyl-2-[[4-(methylcarbamoyl)phenyl]sulfonylamino]benzoic acid
CID 39839388
2-[[3,5-bis(methoxycarbonyl)phenyl]sulfonylamino]-3-methylbenzoic acid
CID 43069576
5-iodo-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245263
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 71874462
2-[(2-aminoacetyl)amino]-3-methylbenzoic acid
CID 69328399

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The IUPAC name of 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid (CID 63245036) is 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid.
What is the SMILES notation for 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The canonical SMILES for 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid is Cc1cccc(C(=O)O)c1NS(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
The InChIKey is HPIBTHGTAIVQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6S2/c1-8-4-3-5-9(11(13)14)10(8)12-20(17,18)7-6-19(2,15)16/h3-5,12H,6-7H2,1-2H3,(H,13,14).
What are the key properties of 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid?
3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid is sourced from PubChem (CID 63245036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).