5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid

C12H17NO4S — CID 62999145

IUPAC5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
SMILESCc1ccc(NS(=O)(=O)CC(C)C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO4S/c1-8(2)7-18(16,17)13-11-5-4-9(3)6-10(11)12(14)15/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyXUOYLHZOPOZUBH-UHFFFAOYSA-N
MW271.34 g/mol
LogP2.09
Rot. Bonds5

About 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid

5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid (PubChem CID 62999145) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
PubChem CID62999145
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid
SMILESCc1ccc(NS(=O)(=O)CC(C)C)c(C(=O)O)c1
InChIInChI=1S/C12H17NO4S/c1-8(2)7-18(16,17)13-11-5-4-9(3)6-10(11)12(14)15/h4-6,8,13H,7H2,1-3H3,(H,14,15)
InChIKeyXUOYLHZOPOZUBH-UHFFFAOYSA-N
XLogP2.09
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-ethylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114828
5-methyl-2-(3-methylbutylamino)benzoic acid
CID 18802499
5-methyl-2-(propan-2-ylamino)benzoic acid
CID 13064660
2-(methoxycarbonylsulfamoylamino)-5-methylbenzoic acid
CID 113343908
2-[(2-fluoro-5-methylphenyl)sulfonylamino]-5-methylbenzoic acid
CID 51114826
methyl 2-(bromomethylsulfonylamino)-5-methylbenzoate
CID 83083614
5-methyl-2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]benzoic acid
CID 51125949
4-fluoro-3-(2-methylpropylsulfonylamino)benzoic acid
CID 63000374
5-fluoro-2-[(2-methoxy-3-methylbutyl)sulfonylamino]benzoic acid
CID 154743988
2-[[1-(dimethylamino)-4-methylpentan-2-yl]amino]-5-methylbenzoic acid
CID 62516224
5-methyl-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 61159065
5-methyl-2-(2-propan-2-yloxyethylamino)benzoic acid
CID 104762145

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid?
The IUPAC name of 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid (CID 62999145) is 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid.
What is the SMILES notation for 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid?
The canonical SMILES for 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid is Cc1ccc(NS(=O)(=O)CC(C)C)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid?
The InChIKey is XUOYLHZOPOZUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8(2)7-18(16,17)13-11-5-4-9(3)6-10(11)12(14)15/h4-6,8,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid?
5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid has a molecular weight of 271.34 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylpropylsulfonylamino)benzoic acid is sourced from PubChem (CID 62999145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).