3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid

C12H18N2O4S — CID 61455802

IUPAC3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)N(C)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-8(2)14(4)19(17,18)13-11-9(3)6-5-7-10(11)12(15)16/h5-8,13H,1-4H3,(H,15,16)
InChIKeyCOLRPEBQKXLSLK-UHFFFAOYSA-N
MW286.35 g/mol
LogP1.69
Rot. Bonds5

About 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid

3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid (PubChem CID 61455802) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
PubChem CID61455802
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NS(=O)(=O)N(C)C(C)C
InChIInChI=1S/C12H18N2O4S/c1-8(2)14(4)19(17,18)13-11-9(3)6-5-7-10(11)12(15)16/h5-8,13H,1-4H3,(H,15,16)
InChIKeyCOLRPEBQKXLSLK-UHFFFAOYSA-N
XLogP1.69
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(methanesulfonamido)-3-methylbenzoic acid
CID 16773117
3-methyl-2-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 62998199
2-[[methyl(propan-2-yl)sulfamoyl]amino]pyridine-3-carboxylic acid
CID 55245219
3-methyl-2-[(4-methylsulfonylphenyl)sulfonylamino]benzoic acid
CID 43069587
3-methyl-2-(2-methylsulfonylethylsulfonylamino)benzoic acid
CID 63245036
2-[[butan-2-yl(methyl)carbamoyl]amino]-3-methylbenzoic acid
CID 61195133
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
2-(cyclohexylmethylsulfonylamino)-3-methylbenzoic acid
CID 61453613
2-[(4-cyano-2-methylphenyl)sulfonylamino]-3-methylbenzoic acid
CID 71874462
2-(1-cyclopropylethylcarbamoylamino)-3-methylbenzoic acid
CID 61197742

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
The IUPAC name of 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid (CID 61455802) is 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
The canonical SMILES for 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid is Cc1cccc(C(=O)O)c1NS(=O)(=O)N(C)C(C)C.
What is the InChIKey of 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
The InChIKey is COLRPEBQKXLSLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(2)14(4)19(17,18)13-11-9(3)6-5-7-10(11)12(15)16/h5-8,13H,1-4H3,(H,15,16).
What are the key properties of 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid?
3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid has a molecular weight of 286.35 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzoic acid is sourced from PubChem (CID 61455802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).