[3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone

C16H16N2O3S — CID 71805573

IUPAC[3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H16N2O3S/c19-16(15-8-4-5-10-17-15)18-11-9-14(12-18)22(20,21)13-6-2-1-3-7-13/h1-8,10,14H,9,11-12H2
InChIKeyMHCYJFDCZDFMDV-UHFFFAOYSA-N
MW316.38 g/mol
LogP1.77
Rot. Bonds3

About [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone

[3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone (PubChem CID 71805573) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

Compound Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
PubChem CID71805573
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name[3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone
SMILESO=C(c1ccccn1)N1CCC(S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H16N2O3S/c19-16(15-8-4-5-10-17-15)18-11-9-14(12-18)22(20,21)13-6-2-1-3-7-13/h1-8,10,14H,9,11-12H2
InChIKeyMHCYJFDCZDFMDV-UHFFFAOYSA-N
XLogP1.77
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The IUPAC name of [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone (CID 71805573) is [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone.
What is the SMILES notation for [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The canonical SMILES for [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone is O=C(c1ccccn1)N1CCC(S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
The InChIKey is MHCYJFDCZDFMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c19-16(15-8-4-5-10-17-15)18-11-9-14(12-18)22(20,21)13-6-2-1-3-7-13/h1-8,10,14H,9,11-12H2.
What are the key properties of [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone?
[3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 316.38 g/mol, XLogP of 1.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzenesulfonyl)pyrrolidin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 71805573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).