(3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone

C12H15NO3S — CID 18108561

IUPAC(3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C12H15NO3S/c1-17(15,16)11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
InChIKeyBMTCWBDTEVCNJU-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.33
Rot. Bonds2

About (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone

(3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone (PubChem CID 18108561) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name(3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone
PubChem CID18108561
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone
SMILESCS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1
InChIInChI=1S/C12H15NO3S/c1-17(15,16)11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3
InChIKeyBMTCWBDTEVCNJU-UHFFFAOYSA-N
XLogP1.33
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone?
The IUPAC name of (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone (CID 18108561) is (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone.
What is the SMILES notation for (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone?
The canonical SMILES for (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone is CS(=O)(=O)c1cccc(C(=O)N2CCCC2)c1.
What is the InChIKey of (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone?
The InChIKey is BMTCWBDTEVCNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-17(15,16)11-6-4-5-10(9-11)12(14)13-7-2-3-8-13/h4-6,9H,2-3,7-8H2,1H3.
What are the key properties of (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone?
(3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone has a molecular weight of 253.32 g/mol, XLogP of 1.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylsulfonylphenyl)-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 18108561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).