3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide

C12H22ClNO2S — CID 79585188

IUPAC3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C12H22ClNO2S/c1-11(9-13)10-17(15,16)14-8-7-12-5-3-2-4-6-12/h5,11,14H,2-4,6-10H2,1H3
InChIKeyUVVMSICQAXTMTF-UHFFFAOYSA-N
MW279.83 g/mol
LogP2.67
Rot. Bonds7

About 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide

3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide (PubChem CID 79585188) has the molecular formula C12H22ClNO2S and a molecular weight of 279.83 g/mol. Its IUPAC name is 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide
PubChem CID79585188
Molecular FormulaC12H22ClNO2S
Molecular Weight279.83 g/mol
Exact Mass279.11
IUPAC Name3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCCC1=CCCCC1
InChIInChI=1S/C12H22ClNO2S/c1-11(9-13)10-17(15,16)14-8-7-12-5-3-2-4-6-12/h5,11,14H,2-4,6-10H2,1H3
InChIKeyUVVMSICQAXTMTF-UHFFFAOYSA-N
XLogP2.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.83
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide (CID 79585188) is 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide?
The InChIKey is UVVMSICQAXTMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2S/c1-11(9-13)10-17(15,16)14-8-7-12-5-3-2-4-6-12/h5,11,14H,2-4,6-10H2,1H3.
What are the key properties of 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide?
3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide has a molecular weight of 279.83 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(cyclohexen-1-yl)ethyl]-2-methylpropane-1-sulfonamide is sourced from PubChem (CID 79585188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).