2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid

C15H21NO4S — CID 61494199

IUPAC2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCN2CCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-12-5-6-13(11-14(12)15(17)18)21(19,20)10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3,(H,17,18)
InChIKeyKWKSZFKVOKCODD-UHFFFAOYSA-N
MW311.40 g/mol
LogP1.95
Rot. Bonds6

About 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid

2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid (PubChem CID 61494199) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
PubChem CID61494199
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid
SMILESCc1ccc(S(=O)(=O)CCCN2CCCC2)cc1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-12-5-6-13(11-14(12)15(17)18)21(19,20)10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3,(H,17,18)
InChIKeyKWKSZFKVOKCODD-UHFFFAOYSA-N
XLogP1.95
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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2-methyl-5-[3-oxo-3-(propan-2-ylamino)propyl]sulfonylbenzoic acid
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[4-(3-piperidin-1-ylpropylsulfonyl)phenyl] 4-methylbenzenesulfonate
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5-propylsulfonyl-2-pyrrolidin-1-ylbenzoic acid
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2-methyl-5-(3-methylsulfonylpropylsulfamoyl)benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid?
The IUPAC name of 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid (CID 61494199) is 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid.
What is the SMILES notation for 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid?
The canonical SMILES for 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid is Cc1ccc(S(=O)(=O)CCCN2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid?
The InChIKey is KWKSZFKVOKCODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-12-5-6-13(11-14(12)15(17)18)21(19,20)10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3,(H,17,18).
What are the key properties of 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid?
2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid has a molecular weight of 311.40 g/mol, XLogP of 1.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(3-pyrrolidin-1-ylpropylsulfonyl)benzoic acid is sourced from PubChem (CID 61494199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).