1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone

C16H21NO6S — CID 15153688

IUPAC1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone
SMILESCC(=O)C1CC([N+](=O)[O-])(S(=O)(=O)c2ccc(C)cc2)CCC1(C)O
InChIInChI=1S/C16H21NO6S/c1-11-4-6-13(7-5-11)24(22,23)16(17(20)21)9-8-15(3,19)14(10-16)12(2)18/h4-7,14,19H,8-10H2,1-3H3
InChIKeySCEBODNEVIPVSI-UHFFFAOYSA-N
MW355.41 g/mol
LogP1.88
Rot. Bonds4

About 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone

1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone (PubChem CID 15153688) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone
PubChem CID15153688
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone
SMILESCC(=O)C1CC([N+](=O)[O-])(S(=O)(=O)c2ccc(C)cc2)CCC1(C)O
InChIInChI=1S/C16H21NO6S/c1-11-4-6-13(7-5-11)24(22,23)16(17(20)21)9-8-15(3,19)14(10-16)12(2)18/h4-7,14,19H,8-10H2,1-3H3
InChIKeySCEBODNEVIPVSI-UHFFFAOYSA-N
XLogP1.88
TPSA114.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[(3S,5S,8R,9S,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] 4-methylbenzenesulfonate
CID 11944635
1-(4-methylphenyl)sulfonyl-N-(5-nitro-2-pyridinyl)cyclopropane-1-carboxamide
CID 4640475
1-(4-methylphenyl)sulfonylcycloheptane-1-carboxylic acid
CID 43519387
3-[(1R,3R,4S,5S)-3-methoxy-5-(4-methylphenyl)sulfonyl-2-oxabicyclo[3.1.0]hexan-4-yl]pentane-2,4-dione
CID 72697241
1-methyl-4-[(1R,2S)-2-[(1R,2S)-2-(4-methylphenyl)-1-nitrocyclopropyl]-2-nitrocyclopropyl]benzene
CID 101168605
(1S,2R,3R,4R)-4-acetyl-1-methyl-3-[1-(4-methylphenyl)sulfonylindol-3-yl]-2-nitrocyclohexane-1-carbaldehyde
CID 11294623
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
(7S,8R)-8-methyl-7-[(R)-(4-methylphenyl)sulfinyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 11758716
[(1R,2R,4R)-2-hydroxy-2-methylspiro[bicyclo[2.2.1]heptane-7,1'-cyclopropane]-1-yl]methyl 4-methylbenzenesulfonate
CID 11544583
(2S,4R)-1,2,4-trimethyl-3-(4-methylphenyl)sulfonylbicyclo[1.1.0]butane
CID 14320221
N-(4-acetyl-1-adamantyl)-4-methylbenzenesulfonamide
CID 140839082
cis-ethyl (1S,3S)-3-hydroxy-1-(4-methylphenyl)sulfonylcyclopentane-1-carboxylate
CID 102000987

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone?
The IUPAC name of 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone (CID 15153688) is 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone is CC(=O)C1CC([N+](=O)[O-])(S(=O)(=O)c2ccc(C)cc2)CCC1(C)O.
What is the InChIKey of 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone?
The InChIKey is SCEBODNEVIPVSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-11-4-6-13(7-5-11)24(22,23)16(17(20)21)9-8-15(3,19)14(10-16)12(2)18/h4-7,14,19H,8-10H2,1-3H3.
What are the key properties of 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone?
1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone has a molecular weight of 355.41 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-2-methyl-5-(4-methylphenyl)sulfonyl-5-nitrocyclohexyl]ethanone is sourced from PubChem (CID 15153688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).