1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

C29H39N3O3S — CID 121420911

IUPAC1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CCC(C#N)CC2)cc1
InChIInChI=1S/C29H39N3O3S/c1-4-22-9-11-25(12-10-22)32(19-21(2)3)36(34,35)26-13-14-28-27(17-26)29(33)15-16-31(28)20-24-7-5-23(18-30)6-8-24/h9-14,17,21,23-24,29,33H,4-8,15-16,19-20H2,1-3H3
InChIKeyAEASTQBVDIDESK-UHFFFAOYSA-N
MW509.72 g/mol
LogP5.67
Rot. Bonds8

About 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide

1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (PubChem CID 121420911) has the molecular formula C29H39N3O3S and a molecular weight of 509.72 g/mol. Its IUPAC name is 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
PubChem CID121420911
Molecular FormulaC29H39N3O3S
Molecular Weight509.72 g/mol
Exact Mass509.27
IUPAC Name1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
SMILESCCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CCC(C#N)CC2)cc1
InChIInChI=1S/C29H39N3O3S/c1-4-22-9-11-25(12-10-22)32(19-21(2)3)36(34,35)26-13-14-28-27(17-26)29(33)15-16-31(28)20-24-7-5-23(18-30)6-8-24/h9-14,17,21,23-24,29,33H,4-8,15-16,19-20H2,1-3H3
InChIKeyAEASTQBVDIDESK-UHFFFAOYSA-N
XLogP5.67
TPSA84.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.72
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-ethylphenyl)-4-hydroxy-1-[(3-hydroxycyclobutyl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420902
4-[[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]methyl]piperidine-1-carboxylic acid
CID 135328878
N-(4-ethylphenyl)-4-hydroxy-1-[(3-methyloxetan-3-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 121420910
N-(4-ethylphenyl)-N-(2-methylpropyl)-4-oxo-1-[(3-oxocyclopentyl)methyl]-2,3-dihydroquinoline-6-sulfonamide
CID 149438987
tert-butyl 4-[6-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]-4-hydroxy-3,4-dihydro-2H-quinolin-1-yl]piperidine-1-carboxylate;N-(4-ethylphenyl)-1-[(4-fluorooxan-4-yl)methyl]-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide;N-(4-ethylphenyl)-4-hydroxy-1-[(4-methyloxan-4-yl)methyl]-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 157197513
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(1-methylsulfonylpiperidin-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380397
N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-2-(oxan-4-yl)-3,4-dihydro-2H-chromene-6-sulfonamide
CID 142380248
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
4-ethyl-N-(2-methylpropyl)aniline;4-hydroxy-1-(2-oxaspiro[3.3]heptan-6-ylmethyl)-3,4-dihydro-2H-quinoline-6-sulfonic acid
CID 172753131
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
2-bromo-5-[(4-ethylphenyl)-(2-methylpropyl)sulfamoyl]benzoic acid
CID 86731598
1-[(1-acetylpyrrolidin-3-yl)methyl]-N-(4-ethylphenyl)-N-(2-methylpropyl)indazole-5-sulfonamide
CID 121415690

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The IUPAC name of 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide (CID 121420911) is 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide.
What is the SMILES notation for 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The canonical SMILES for 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is CCc1ccc(N(CC(C)C)S(=O)(=O)c2ccc3c(c2)C(O)CCN3CC2CCC(C#N)CC2)cc1.
What is the InChIKey of 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
The InChIKey is AEASTQBVDIDESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O3S/c1-4-22-9-11-25(12-10-22)32(19-21(2)3)36(34,35)26-13-14-28-27(17-26)29(33)15-16-31(28)20-24-7-5-23(18-30)6-8-24/h9-14,17,21,23-24,29,33H,4-8,15-16,19-20H2,1-3H3.
What are the key properties of 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide?
1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide has a molecular weight of 509.72 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanocyclohexyl)methyl]-N-(4-ethylphenyl)-4-hydroxy-N-(2-methylpropyl)-3,4-dihydro-2H-quinoline-6-sulfonamide is sourced from PubChem (CID 121420911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).