(1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide

C13H23NO3S — CID 96531042

IUPAC(1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide
SMILESCCC[C@H](C)CS(=O)(=O)NC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C13H23NO3S/c1-3-7-11(2)10-18(16,17)14-13(15)12-8-5-4-6-9-12/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyGDLNTUGALRIVCN-RYUDHWBXSA-N
MW273.40 g/mol
LogP2.22
Rot. Bonds6

About (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide

(1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide (PubChem CID 96531042) has the molecular formula C13H23NO3S and a molecular weight of 273.40 g/mol. Its IUPAC name is (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide
PubChem CID96531042
Molecular FormulaC13H23NO3S
Molecular Weight273.40 g/mol
Exact Mass273.14
IUPAC Name(1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide
SMILESCCC[C@H](C)CS(=O)(=O)NC(=O)[C@H]1CC=CCC1
InChIInChI=1S/C13H23NO3S/c1-3-7-11(2)10-18(16,17)14-13(15)12-8-5-4-6-9-12/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)/t11-,12-/m0/s1
InChIKeyGDLNTUGALRIVCN-RYUDHWBXSA-N
XLogP2.22
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 52.22
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

N-heptan-2-ylcyclohex-3-ene-1-carboxamide
CID 134055913
N-[(2S)-2-methylbutyl]sulfonylcyclopropanecarboxamide
CID 97025394
N-(2-methylbutylsulfonyl)cyclobutanecarboxamide
CID 71931535
(1R)-N-[2-(2-methylpropanoylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 25474228
N-(trideuteriomethyl)cyclohex-3-ene-1-carboxamide
CID 156676783
2-(cyclohex-3-ene-1-carbonylamino)propanoic acid
CID 24705199
(1R)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclohex-3-ene-1-carboxamide
CID 27742839
(1R)-N-[(2R)-1-(4-methylphenyl)sulfonylpropan-2-yl]cyclohex-3-ene-1-carboxamide
CID 99625988
N-but-3-yn-2-ylcyclohex-3-ene-1-carboxamide
CID 114389785
2-(cyclohex-3-ene-1-carbonylamino)-2-methylbutanoic acid
CID 79792304
N-[benzyl(methyl)sulfamoyl]cyclohex-3-ene-1-carboxamide
CID 47052198
(1R)-N-[benzyl(methyl)sulfamoyl]cyclohex-3-ene-1-carboxamide
CID 94192956

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide (CID 96531042) is (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide is CCC[C@H](C)CS(=O)(=O)NC(=O)[C@H]1CC=CCC1.
What is the InChIKey of (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide?
The InChIKey is GDLNTUGALRIVCN-RYUDHWBXSA-N. The full InChI is InChI=1S/C13H23NO3S/c1-3-7-11(2)10-18(16,17)14-13(15)12-8-5-4-6-9-12/h4-5,11-12H,3,6-10H2,1-2H3,(H,14,15)/t11-,12-/m0/s1.
What are the key properties of (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide?
(1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide has a molecular weight of 273.40 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(2S)-2-methylpentyl]sulfonylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 96531042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).