N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide

C22H30N2O4S — CID 135591446

IUPACN-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-22(2)13-20(25)19(21(26)14-22)15-23-16-9-11-18(12-10-16)29(27,28)24(3)17-7-5-4-6-8-17/h9-12,15,17,25H,4-8,13-14H2,1-3H3/b23-15+
InChIKeyRYMRJNVOKKADGS-HZHRSRAPSA-N
MW418.56 g/mol
LogP4.54
Rot. Bonds5

About N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide

N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide (PubChem CID 135591446) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide
PubChem CID135591446
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1
InChIInChI=1S/C22H30N2O4S/c1-22(2)13-20(25)19(21(26)14-22)15-23-16-9-11-18(12-10-16)29(27,28)24(3)17-7-5-4-6-8-17/h9-12,15,17,25H,4-8,13-14H2,1-3H3/b23-15+
InChIKeyRYMRJNVOKKADGS-HZHRSRAPSA-N
XLogP4.54
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide (CID 135591446) is N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(/N=C/C2=C(O)CC(C)(C)CC2=O)cc1.
What is the InChIKey of N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide?
The InChIKey is RYMRJNVOKKADGS-HZHRSRAPSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-22(2)13-20(25)19(21(26)14-22)15-23-16-9-11-18(12-10-16)29(27,28)24(3)17-7-5-4-6-8-17/h9-12,15,17,25H,4-8,13-14H2,1-3H3/b23-15+.
What are the key properties of N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide?
N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide has a molecular weight of 418.56 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-[(2-hydroxy-4,4-dimethyl-6-oxocyclohexen-1-yl)methylideneamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 135591446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).