2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid

C12H15NO4S — CID 1217305

IUPAC2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyHVCBPPBNKIVVIY-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.48
Rot. Bonds3

About 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid

2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 1217305) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID1217305
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESCc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O
InChIInChI=1S/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)18(16,17)13-6-2-3-7-13/h4-5,8H,2-3,6-7H2,1H3,(H,14,15)
InChIKeyHVCBPPBNKIVVIY-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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid (CID 1217305) is 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid is Cc1ccc(S(=O)(=O)N2CCCC2)cc1C(=O)O.
What is the InChIKey of 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is HVCBPPBNKIVVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c1-9-4-5-10(8-11(9)12(14)15)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 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid?
2-methyl-5-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 2-methyl-5-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 1217305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).