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

C24H31NO4S — CID 78110498

IUPAC4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
SMILESCc1ccccc1C(CC(=NO)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
InChIKeyFYQREEMBRKLYQM-UHFFFAOYSA-N
MW429.58 g/mol
LogP4.69
Rot. Bonds6

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

4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol (PubChem CID 78110498) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
PubChem CID78110498
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol
SMILESCc1ccccc1C(CC(=NO)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
InChIKeyFYQREEMBRKLYQM-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol (CID 78110498) is 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol is Cc1ccccc1C(CC(=NO)C1CCC(C)(O)CC1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
The InChIKey is FYQREEMBRKLYQM-UHFFFAOYSA-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.
What are the key properties of 4-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol?
4-[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-[N-hydroxy-C-[2-(2-methylphenyl)-2-(4-methylsulfonylphenyl)ethyl]carbonimidoyl]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 78110498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).