N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide

C16H28N2O3S — CID 113137527

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCCC1)CCC1=CCCCC1
InChIInChI=1S/C16H28N2O3S/c1-22(20,21)18(13-9-15-7-3-2-4-8-15)14-10-16(19)17-11-5-6-12-17/h7H,2-6,8-14H2,1H3
InChIKeyBAFXCMIDWZUUIO-UHFFFAOYSA-N
MW328.48 g/mol
LogP2.15
Rot. Bonds7

About N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide (PubChem CID 113137527) has the molecular formula C16H28N2O3S and a molecular weight of 328.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
PubChem CID113137527
Molecular FormulaC16H28N2O3S
Molecular Weight328.48 g/mol
Exact Mass328.18
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCC(=O)N1CCCC1)CCC1=CCCCC1
InChIInChI=1S/C16H28N2O3S/c1-22(20,21)18(13-9-15-7-3-2-4-8-15)14-10-16(19)17-11-5-6-12-17/h7H,2-6,8-14H2,1H3
InChIKeyBAFXCMIDWZUUIO-UHFFFAOYSA-N
XLogP2.15
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.48
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide (CID 113137527) is N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide is CS(=O)(=O)N(CCC(=O)N1CCCC1)CCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide?
The InChIKey is BAFXCMIDWZUUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3S/c1-22(20,21)18(13-9-15-7-3-2-4-8-15)14-10-16(19)17-11-5-6-12-17/h7H,2-6,8-14H2,1H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide has a molecular weight of 328.48 g/mol, XLogP of 2.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide is sourced from PubChem (CID 113137527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).