3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide

C14H16ClNO2S — CID 86624997

IUPAC3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
SMILESC#CC1(NS(=O)(=O)c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C14H16ClNO2S/c1-2-14(9-4-3-5-10-14)16-19(17,18)13-8-6-7-12(15)11-13/h1,6-8,11,16H,3-5,9-10H2
InChIKeyZLFPXWJMHVYXSL-UHFFFAOYSA-N
MW297.81 g/mol
LogP2.95
Rot. Bonds3

About 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide

3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide (PubChem CID 86624997) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
PubChem CID86624997
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC Name3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide
SMILESC#CC1(NS(=O)(=O)c2cccc(Cl)c2)CCCCC1
InChIInChI=1S/C14H16ClNO2S/c1-2-14(9-4-3-5-10-14)16-19(17,18)13-8-6-7-12(15)11-13/h1,6-8,11,16H,3-5,9-10H2
InChIKeyZLFPXWJMHVYXSL-UHFFFAOYSA-N
XLogP2.95
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide (CID 86624997) is 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide is C#CC1(NS(=O)(=O)c2cccc(Cl)c2)CCCCC1.
What is the InChIKey of 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
The InChIKey is ZLFPXWJMHVYXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-2-14(9-4-3-5-10-14)16-19(17,18)13-8-6-7-12(15)11-13/h1,6-8,11,16H,3-5,9-10H2.
What are the key properties of 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide?
3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide has a molecular weight of 297.81 g/mol, XLogP of 2.95, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-ethynylcyclohexyl)benzenesulfonamide is sourced from PubChem (CID 86624997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).