4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid

C12H15NO4S — CID 858146

IUPAC4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H15NO4S/c1-9-4-5-10(12(14)15)8-11(9)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyYRTXMUYMWFEMSV-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.48
Rot. Bonds3

About 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid

4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 858146) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID858146
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C12H15NO4S/c1-9-4-5-10(12(14)15)8-11(9)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyYRTXMUYMWFEMSV-UHFFFAOYSA-N
XLogP1.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic 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 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid (CID 858146) is 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid is Cc1ccc(C(=O)O)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is YRTXMUYMWFEMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-4-5-10(12(14)15)8-11(9)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15).
What are the key properties of 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid?
4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 858146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).