3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid

C15H21NO4S — CID 72905920

IUPAC3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
SMILESCC(C)S(=O)(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO4S/c1-11(2)21(19,20)16-7-6-13(10-16)8-12-4-3-5-14(9-12)15(17)18/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,17,18)
InChIKeyHVOXJHFIOPNBGE-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.99
Rot. Bonds5

About 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid

3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid (PubChem CID 72905920) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
PubChem CID72905920
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid
SMILESCC(C)S(=O)(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1
InChIInChI=1S/C15H21NO4S/c1-11(2)21(19,20)16-7-6-13(10-16)8-12-4-3-5-14(9-12)15(17)18/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,17,18)
InChIKeyHVOXJHFIOPNBGE-UHFFFAOYSA-N
XLogP1.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Probenecid
CID 4911
4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
4-((Dibutylamino)sulfonyl)benzoic acid
CID 11032
3-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 767690
4-((4-Methylpiperidin-1-yl)sulfonyl)benzoic acid
CID 787658
3-[(4-Methylpiperidin-1-YL)sulfonyl]benzoic acid
CID 2842864
4-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]benzoic acid
CID 2770972
2-Methyl-5-(pyrrolidine-1-sulfonyl)-benzoic acid
CID 1217305
4-Diisobutylsulfamoyl-benzoic acid
CID 622959
4-Fluoro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 4523155
3-(Sulfamoylmethyl)benzoic acid
CID 43362445
3-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 2318086

Frequently Asked Questions

What is the IUPAC name of 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
The IUPAC name of 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid (CID 72905920) is 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid.
What is the SMILES notation for 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
The canonical SMILES for 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid is CC(C)S(=O)(=O)N1CCC(Cc2cccc(C(=O)O)c2)C1.
What is the InChIKey of 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
The InChIKey is HVOXJHFIOPNBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)21(19,20)16-7-6-13(10-16)8-12-4-3-5-14(9-12)15(17)18/h3-5,9,11,13H,6-8,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid?
3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-propan-2-ylsulfonylpyrrolidin-3-yl)methyl]benzoic acid is sourced from PubChem (CID 72905920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).