N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide

C15H17NO3S — CID 57285066

IUPACN-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1(C#Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C15H17NO3S/c1-20(18,19)16-15(11-6-5-9-14(15)17)12-10-13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9,11H2,1H3
InChIKeyJXNRNAADNXHLSJ-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.47
Rot. Bonds2

About N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide

N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide (PubChem CID 57285066) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide
PubChem CID57285066
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC NameN-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide
SMILESCS(=O)(=O)NC1(C#Cc2ccccc2)CCCCC1=O
InChIInChI=1S/C15H17NO3S/c1-20(18,19)16-15(11-6-5-9-14(15)17)12-10-13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9,11H2,1H3
InChIKeyJXNRNAADNXHLSJ-UHFFFAOYSA-N
XLogP1.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide?
The IUPAC name of N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide (CID 57285066) is N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide.
What is the SMILES notation for N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide?
The canonical SMILES for N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide is CS(=O)(=O)NC1(C#Cc2ccccc2)CCCCC1=O.
What is the InChIKey of N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide?
The InChIKey is JXNRNAADNXHLSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-20(18,19)16-15(11-6-5-9-14(15)17)12-10-13-7-3-2-4-8-13/h2-4,7-8,16H,5-6,9,11H2,1H3.
What are the key properties of N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide?
N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide has a molecular weight of 291.37 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-1-(2-phenylethynyl)cyclohexyl]methanesulfonamide is sourced from PubChem (CID 57285066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).