2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile

C13H14N2O4S — CID 64691417

IUPAC2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O4S/c14-9-10-3-1-2-4-13(10)20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,10,13H,1-4H2
InChIKeyAGOHAIORSMKUHL-UHFFFAOYSA-N
MW294.33 g/mol
LogP2.45
Rot. Bonds3

About 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile

2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile (PubChem CID 64691417) has the molecular formula C13H14N2O4S and a molecular weight of 294.33 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
PubChem CID64691417
Molecular FormulaC13H14N2O4S
Molecular Weight294.33 g/mol
Exact Mass294.07
IUPAC Name2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H14N2O4S/c14-9-10-3-1-2-4-13(10)20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,10,13H,1-4H2
InChIKeyAGOHAIORSMKUHL-UHFFFAOYSA-N
XLogP2.45
TPSA101.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64692024
2-(4-methoxyphenyl)sulfonylcyclohexane-1-carbonitrile
CID 64691796
2-(4-nitrophenyl)sulfonylcycloheptan-1-amine
CID 64644932
N-ethyl-2-(4-nitrophenyl)sulfonylcyclohexan-1-amine
CID 64645323
2-(3-chloro-4-fluorophenyl)sulfonylcyclopentane-1-carbonitrile
CID 64691826
N-(2-bromocyclohexyl)-4-nitrobenzenesulfonamide
CID 106441050
[(1S,2S)-2-bromocyclohexyl] 4-nitrobenzenesulfonate
CID 23262625
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
(2R)-1-(4-nitrophenyl)sulfonylpiperidine-2-carboxylate
CID 6946056
N-[(1S,2R)-2-hydroxycyclohexyl]-4-nitrobenzenesulfonamide
CID 40617850
2-cyclohexylsulfonylcyclohexane-1-carbonitrile
CID 64690197

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile?
The IUPAC name of 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile (CID 64691417) is 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile.
What is the SMILES notation for 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile?
The canonical SMILES for 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile is N#CC1CCCCC1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile?
The InChIKey is AGOHAIORSMKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4S/c14-9-10-3-1-2-4-13(10)20(18,19)12-7-5-11(6-8-12)15(16)17/h5-8,10,13H,1-4H2.
What are the key properties of 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile?
2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile has a molecular weight of 294.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfonylcyclohexane-1-carbonitrile is sourced from PubChem (CID 64691417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).