(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile

C15H17NO3S — CID 124566701

IUPAC(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile
SMILESC[C@](C#N)([C@@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17NO3S/c1-15(11-16,12-6-5-7-13(17)10-12)20(18,19)14-8-3-2-4-9-14/h2-4,8-9,12H,5-7,10H2,1H3/t12-,15+/m1/s1
InChIKeyHLHAZGAQVCIUAJ-DOMZBBRYSA-N
MW291.37 g/mol
LogP2.50
Rot. Bonds3

About (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile

(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile (PubChem CID 124566701) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile.

Molecular Properties

Compound Name(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile
PubChem CID124566701
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile
SMILESC[C@](C#N)([C@@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C15H17NO3S/c1-15(11-16,12-6-5-7-13(17)10-12)20(18,19)14-8-3-2-4-9-14/h2-4,8-9,12H,5-7,10H2,1H3/t12-,15+/m1/s1
InChIKeyHLHAZGAQVCIUAJ-DOMZBBRYSA-N
XLogP2.50
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1S)-3-oxocyclohexyl]-2-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylacetonitrile
CID 25186627
2-(benzenesulfonyl)-2-(3-oxocyclopentyl)propanoic acid
CID 141123718
(3S)-3-[(1S)-1-(benzenesulfonyl)-2-methylprop-2-enyl]cyclohexan-1-one
CID 10780001
cis-(1R,2S)-2-(benzenesulfonyl)-5-oxocyclohexane-1-carbonitrile
CID 11139961
methyl 2-(3-chlorophenyl)sulfonyl-2-fluoro-2-(3-oxocyclohexyl)acetate
CID 67267953
diethyl 2-[(1R)-3-oxocyclohexyl]-2-phenylpropanedioate
CID 135021532
(3S)-3-[1-(furan-2-yl)-1-hydroxyethyl]cyclohexan-1-one
CID 102599972
3-(benzenesulfonyl)cyclopentan-1-one
CID 64722631
(3R)-3-(1-hydroxy-2-methylpropan-2-yl)cyclohexan-1-one
CID 102386469
(3R)-3-[bis(benzenesulfonyl)methyl]cyclopentadecan-1-one
CID 51040360
(3R)-3-phenylcyclohexan-1-one
CID 11041212
3,4-diphenylcycloheptan-1-one;ethane
CID 123156806

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile?
The IUPAC name of (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile (CID 124566701) is (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile.
What is the SMILES notation for (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile?
The canonical SMILES for (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile is C[C@](C#N)([C@@H]1CCCC(=O)C1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile?
The InChIKey is HLHAZGAQVCIUAJ-DOMZBBRYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-15(11-16,12-6-5-7-13(17)10-12)20(18,19)14-8-3-2-4-9-14/h2-4,8-9,12H,5-7,10H2,1H3/t12-,15+/m1/s1.
What are the key properties of (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile?
(2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile has a molecular weight of 291.37 g/mol, XLogP of 2.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(benzenesulfonyl)-2-[(1R)-3-oxocyclohexyl]propanenitrile is sourced from PubChem (CID 124566701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).