3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid

C12H15NO4S — CID 57424945

IUPAC3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid
SMILESCc1c(C(=O)O)ccc(S(C)(=O)=O)c1NC1CC1
InChIInChI=1S/C12H15NO4S/c1-7-9(12(14)15)5-6-10(18(2,16)17)11(7)13-8-3-4-8/h5-6,8,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyBGQNVMBGQYNFKG-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.67
Rot. Bonds4

About 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid

3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid (PubChem CID 57424945) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid
PubChem CID57424945
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid
SMILESCc1c(C(=O)O)ccc(S(C)(=O)=O)c1NC1CC1
InChIInChI=1S/C12H15NO4S/c1-7-9(12(14)15)5-6-10(18(2,16)17)11(7)13-8-3-4-8/h5-6,8,13H,3-4H2,1-2H3,(H,14,15)
InChIKeyBGQNVMBGQYNFKG-UHFFFAOYSA-N
XLogP1.67
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid?
The IUPAC name of 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid (CID 57424945) is 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid?
The canonical SMILES for 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid is Cc1c(C(=O)O)ccc(S(C)(=O)=O)c1NC1CC1.
What is the InChIKey of 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid?
The InChIKey is BGQNVMBGQYNFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-7-9(12(14)15)5-6-10(18(2,16)17)11(7)13-8-3-4-8/h5-6,8,13H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid?
3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylamino)-2-methyl-4-methylsulfonylbenzoic acid is sourced from PubChem (CID 57424945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).