2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one

C16H21NO3S — CID 79539461

IUPAC2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one
SMILESO=C1CCCC1C1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-16-10-4-8-14(16)15-9-5-11-17(15)21(19,20)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyQXCAEVWXIWIMRV-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.35
Rot. Bonds4

About 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one

2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one (PubChem CID 79539461) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one.

Molecular Properties

Compound Name2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one
PubChem CID79539461
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one
SMILESO=C1CCCC1C1CCCN1S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C16H21NO3S/c18-16-10-4-8-14(16)15-9-5-11-17(15)21(19,20)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2
InChIKeyQXCAEVWXIWIMRV-UHFFFAOYSA-N
XLogP2.35
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one?
The IUPAC name of 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one (CID 79539461) is 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one.
What is the SMILES notation for 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one?
The canonical SMILES for 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one is O=C1CCCC1C1CCCN1S(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one?
The InChIKey is QXCAEVWXIWIMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c18-16-10-4-8-14(16)15-9-5-11-17(15)21(19,20)12-13-6-2-1-3-7-13/h1-3,6-7,14-15H,4-5,8-12H2.
What are the key properties of 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one?
2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one has a molecular weight of 307.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one is sourced from PubChem (CID 79539461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).