N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide

C14H16ClNO3S — CID 42907796

IUPACN-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC=CCC2)c1
InChIInChI=1S/C14H16ClNO3S/c1-20(18,19)11-7-8-12(15)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,16,17)
InChIKeyUTAAVDPKWCJQCO-UHFFFAOYSA-N
MW313.81 g/mol
LogP3.04
Rot. Bonds3

About N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide

N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide (PubChem CID 42907796) has the molecular formula C14H16ClNO3S and a molecular weight of 313.81 g/mol. Its IUPAC name is N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
PubChem CID42907796
Molecular FormulaC14H16ClNO3S
Molecular Weight313.81 g/mol
Exact Mass313.05
IUPAC NameN-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
SMILESCS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC=CCC2)c1
InChIInChI=1S/C14H16ClNO3S/c1-20(18,19)11-7-8-12(15)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,16,17)
InChIKeyUTAAVDPKWCJQCO-UHFFFAOYSA-N
XLogP3.04
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-N-(2-methyl-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 51550537
N-(4-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 18083778
N-(2-chloro-5-methylsulfonylphenyl)pyrrolidine-3-carboxamide
CID 55150235
3-amino-N-(2-chloro-5-methylsulfonylphenyl)cyclopentane-1-carboxamide
CID 66008930
(1S)-N-(3-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide
CID 26975857
(2R)-N-(2-chloro-5-methylsulfonylphenyl)piperidine-2-carboxamide
CID 104912877
(1S)-N-(5-ethylsulfonyl-2-hydroxyphenyl)cyclohex-3-ene-1-carboxamide
CID 35978377
N-(2-chloro-4,5-dimethoxyphenyl)cyclohex-3-ene-1-carboxamide
CID 16602989
(1R)-N-(4-chloro-2-methylphenyl)cyclohex-3-ene-1-carboxamide
CID 8780243
N-[4-(cyclohex-3-ene-1-carbonylamino)-2,5-dimethylphenyl]cyclohex-3-ene-1-carboxamide
CID 42907468
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
N-(2-chloro-5-sulfamoylphenyl)cyclobutanecarboxamide
CID 61131077

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide?
The IUPAC name of N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide (CID 42907796) is N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide?
The canonical SMILES for N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide is CS(=O)(=O)c1ccc(Cl)c(NC(=O)C2CC=CCC2)c1.
What is the InChIKey of N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide?
The InChIKey is UTAAVDPKWCJQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3S/c1-20(18,19)11-7-8-12(15)13(9-11)16-14(17)10-5-3-2-4-6-10/h2-3,7-10H,4-6H2,1H3,(H,16,17).
What are the key properties of N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide?
N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide has a molecular weight of 313.81 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-methylsulfonylphenyl)cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 42907796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).