4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol

C24H31NO4S — CID 71555779

IUPAC4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
SMILESCc1ccccc1C(C/C(=N\O)C1CCC(C)(O)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H31NO4S/c1-17-6-4-5-7-21(17)22(18-8-10-20(11-9-18)30(3,28)29)16-23(25-27)19-12-14-24(2,26)15-13-19/h4-11,19,22,26-27H,12-16H2,1-3H3/b25-23+
InChIKeyFYQREEMBRKLYQM-WJTDDFOZSA-N
MW429.58 g/mol
LogP4.69
Rot. Bonds6

About 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol

4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol (PubChem CID 71555779) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
PubChem CID71555779
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
SMILESCc1ccccc1C(C/C(=N\O)C1CCC(C)(O)CC1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C24H31NO4S/c1-17-6-4-5-7-21(17)22(18-8-10-20(11-9-18)30(3,28)29)16-23(25-27)19-12-14-24(2,26)15-13-19/h4-11,19,22,26-27H,12-16H2,1-3H3/b25-23+
InChIKeyFYQREEMBRKLYQM-WJTDDFOZSA-N
XLogP4.69
TPSA86.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
CID 78110498
N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(oxan-4-yl)propylidene]hydroxylamine
CID 78110471
N-[3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)-3-(4-methylsulfonylphenyl)propylidene]hydroxylamine
CID 173039118
5-[(Z)-N-hydroxy-C-[(2S)-2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 86661222
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylpyrimidin-2-one
CID 87097902
4-[4-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 71555708
1-methyl-5-[3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propanoyl]pyridin-2-one
CID 66668194
N-[1-[3-(2-methylphenyl)-3-phenylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 72877580
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
2-methyl-4-[(3R)-3-(2-methylphenyl)-3-(4-methylsulfonylphenyl)propyl]pyridine
CID 66666797
5-[(Z)-N-hydroxy-C-[2-(2-methylphenyl)-2-[4-(1-methylsulfonylpiperidin-4-yl)phenyl]ethyl]carbonimidoyl]-1-methylpyridin-2-one
CID 87097955
3-(4-bromophenyl)-3-(2-methylphenyl)propanoic acid
CID 67015622

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol (CID 71555779) is 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol is Cc1ccccc1C(C/C(=N\O)C1CCC(C)(O)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
The InChIKey is FYQREEMBRKLYQM-WJTDDFOZSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-17-6-4-5-7-21(17)22(18-8-10-20(11-9-18)30(3,28)29)16-23(25-27)19-12-14-24(2,26)15-13-19/h4-11,19,22,26-27H,12-16H2,1-3H3/b25-23+.
What are the key properties of 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol has a molecular weight of 429.58 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 71555779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).