3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid

C12H17NO4S — CID 64629137

IUPAC3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)CS(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-8-6-10(12(14)15)4-5-11(8)13-9(2)7-18(3,16)17/h4-6,9,13H,7H2,1-3H3,(H,14,15)
InChIKeyOHLUWRQSHHACHB-UHFFFAOYSA-N
MW271.34 g/mol
LogP1.54
Rot. Bonds5

About 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid

3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid (PubChem CID 64629137) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid.

Molecular Properties

Compound Name3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
PubChem CID64629137
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
SMILESCc1cc(C(=O)O)ccc1NC(C)CS(C)(=O)=O
InChIInChI=1S/C12H17NO4S/c1-8-6-10(12(14)15)4-5-11(8)13-9(2)7-18(3,16)17/h4-6,9,13H,7H2,1-3H3,(H,14,15)
InChIKeyOHLUWRQSHHACHB-UHFFFAOYSA-N
XLogP1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-4-(1-methylsulfonylpropan-2-ylamino)benzamide
CID 64630962
3-chloro-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64642114
3-bromo-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 82800377
3-methyl-4-(pentan-2-ylamino)benzoic acid
CID 43736098
3-methyl-4-(nonan-2-ylamino)benzoic acid
CID 43736082
4-bromo-2-methyl-N-(1-methylsulfonylpropan-2-yl)aniline
CID 64629495
3-methyl-4-(6,6,6-trifluorohexan-2-ylamino)benzoic acid
CID 116534457
4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]-3-methylbenzoic acid
CID 79250551
4-[1-(furan-2-yl)propan-2-ylamino]-3-methylbenzoic acid
CID 62709297
4-[(3-chloro-2-methylpropyl)sulfonylamino]-3-methylbenzoic acid
CID 79586212
methyl 4-(1-methoxypropan-2-ylamino)-3-methylbenzoate
CID 62535082
3-methyl-4-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789140

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The IUPAC name of 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid (CID 64629137) is 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid.
What is the SMILES notation for 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The canonical SMILES for 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid is Cc1cc(C(=O)O)ccc1NC(C)CS(C)(=O)=O.
What is the InChIKey of 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
The InChIKey is OHLUWRQSHHACHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-8-6-10(12(14)15)4-5-11(8)13-9(2)7-18(3,16)17/h4-6,9,13H,7H2,1-3H3,(H,14,15).
What are the key properties of 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid?
3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid has a molecular weight of 271.34 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(1-methylsulfonylpropan-2-ylamino)benzoic acid is sourced from PubChem (CID 64629137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).