3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid

C12H15NO4S — CID 167493964

IUPAC3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESC[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C12H15NO4S/c1-9-5-6-13(8-9)18(16,17)11-4-2-3-10(7-11)12(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyBSRVAYXNIPFXQX-VIFPVBQESA-N
MW269.32 g/mol
LogP1.42
Rot. Bonds3

About 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid

3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid (PubChem CID 167493964) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
PubChem CID167493964
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid
SMILESC[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1
InChIInChI=1S/C12H15NO4S/c1-9-5-6-13(8-9)18(16,17)11-4-2-3-10(7-11)12(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/t9-/m0/s1
InChIKeyBSRVAYXNIPFXQX-VIFPVBQESA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
3-(4-hydroxypiperidin-1-yl)sulfonylbenzoic acid
CID 16783100
3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoic acid
CID 690608
3-[(3R,5S)-3,5-dimethylpiperazin-1-yl]sulfonylbenzoic acid
CID 141107133
1-[3-[(3S)-3-methylsulfonylpyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 97354833
1-[3-(3-hydroxy-4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 103896772
N-cycloheptyl-3-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 109065250
3-[4-(1-hydroxyethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 106835672
1-[3-(3-aminopyrrolidin-1-yl)sulfonylphenyl]ethanone
CID 62067980
3-(3-methylpyrrolidin-1-yl)sulfonylbenzonitrile
CID 61227022
3-(4-ethoxypiperidin-1-yl)sulfonylbenzoic acid
CID 61216502
1-[3-[4-(benzenesulfonyl)piperidin-1-yl]sulfonylphenyl]ethanone
CID 90589462

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid (CID 167493964) is 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid is C[C@H]1CCN(S(=O)(=O)c2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
The InChIKey is BSRVAYXNIPFXQX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-5-6-13(8-9)18(16,17)11-4-2-3-10(7-11)12(14)15/h2-4,7,9H,5-6,8H2,1H3,(H,14,15)/t9-/m0/s1.
What are the key properties of 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid?
3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid has a molecular weight of 269.32 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-methylpyrrolidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 167493964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).