4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile

C18H23NO3S — CID 58292301

IUPAC4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile
SMILESCC(=O)CC1(C#N)CCC(CS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H23NO3S/c1-14-3-5-17(6-4-14)23(21,22)12-16-7-9-18(13-19,10-8-16)11-15(2)20/h3-6,16H,7-12H2,1-2H3
InChIKeyQHNRFHSEYZVDNY-UHFFFAOYSA-N
MW333.45 g/mol
LogP3.45
Rot. Bonds5

About 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile

4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile (PubChem CID 58292301) has the molecular formula C18H23NO3S and a molecular weight of 333.45 g/mol. Its IUPAC name is 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile
PubChem CID58292301
Molecular FormulaC18H23NO3S
Molecular Weight333.45 g/mol
Exact Mass333.14
IUPAC Name4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile
SMILESCC(=O)CC1(C#N)CCC(CS(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C18H23NO3S/c1-14-3-5-17(6-4-14)23(21,22)12-16-7-9-18(13-19,10-8-16)11-15(2)20/h3-6,16H,7-12H2,1-2H3
InChIKeyQHNRFHSEYZVDNY-UHFFFAOYSA-N
XLogP3.45
TPSA75.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-oxopropyl)cyclopropane-1-carbonitrile
CID 118669099
2-[(1S,2R)-2-[(4-methylphenyl)sulfonylmethyl]cyclopentyl]acetonitrile
CID 131848305
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420
(1-cyanocyclobutyl)methyl 4-methylbenzenesulfonate
CID 86771885
4-[4-[(4-hydroxy-4-methylcyclohexyl)methylsulfonyl]phenyl]benzene-1,3-dicarbonitrile
CID 166027388
(1-cyano-4-phenylmethoxycyclohexyl)methyl 4-methylbenzenesulfonate
CID 86730908
N-(1-cyanocyclopentyl)-3-(4-methylphenyl)sulfonylpropanamide
CID 86913584
1-[[(1R)-2,2-dichlorocyclopropyl]methylsulfonyl]-4-methylbenzene
CID 748157
4,4-bis[(4-methylphenyl)sulfonylmethyl]cyclohexan-1-ol
CID 67174130
4-[4-(1,4-dioxaspiro[4.5]decan-8-ylmethylsulfonyl)phenyl]-3-fluorobenzonitrile
CID 146397627
[4-(benzenesulfonylmethyl)piperidin-1-yl]-(4-methylphenyl)methanone
CID 110661953
2-(4-methylphenyl)sulfonylacetyl bromide
CID 71420756

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile?
The IUPAC name of 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile (CID 58292301) is 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile is CC(=O)CC1(C#N)CCC(CS(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile?
The InChIKey is QHNRFHSEYZVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO3S/c1-14-3-5-17(6-4-14)23(21,22)12-16-7-9-18(13-19,10-8-16)11-15(2)20/h3-6,16H,7-12H2,1-2H3.
What are the key properties of 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile?
4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile has a molecular weight of 333.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylphenyl)sulfonylmethyl]-1-(2-oxopropyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 58292301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).