2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone

C12H15NO3S — CID 169145041

IUPAC2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)C1CCCN1
InChIInChI=1S/C12H15NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2
InChIKeyPOKLGCWCCMUMNS-UHFFFAOYSA-N
MW253.32 g/mol
LogP0.78
Rot. Bonds4

About 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone

2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone (PubChem CID 169145041) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone
PubChem CID169145041
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone
SMILESO=C(CS(=O)(=O)c1ccccc1)C1CCCN1
InChIInChI=1S/C12H15NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2
InChIKeyPOKLGCWCCMUMNS-UHFFFAOYSA-N
XLogP0.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone (CID 169145041) is 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone is O=C(CS(=O)(=O)c1ccccc1)C1CCCN1.
What is the InChIKey of 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone?
The InChIKey is POKLGCWCCMUMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c14-12(11-7-4-8-13-11)9-17(15,16)10-5-2-1-3-6-10/h1-3,5-6,11,13H,4,7-9H2.
What are the key properties of 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone?
2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone has a molecular weight of 253.32 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-pyrrolidin-2-ylethanone is sourced from PubChem (CID 169145041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).