N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide

C24H36N2O4S — CID 97265341

IUPACN-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)CC2)cc1
InChIInChI=1S/C24H36N2O4S/c1-18-5-11-22(12-6-18)31(29,30)25-16-19-7-9-20(10-8-19)23(27)26-15-14-24(28)13-3-2-4-21(24)17-26/h5-6,11-12,19-21,25,28H,2-4,7-10,13-17H2,1H3/t19?,20?,21-,24-/m1/s1
InChIKeyGNGOGENXRXJQPQ-XLYGXDRMSA-N
MW448.63 g/mol
LogP3.23
Rot. Bonds5

About N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide

N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide (PubChem CID 97265341) has the molecular formula C24H36N2O4S and a molecular weight of 448.63 g/mol. Its IUPAC name is N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide
PubChem CID97265341
Molecular FormulaC24H36N2O4S
Molecular Weight448.63 g/mol
Exact Mass448.24
IUPAC NameN-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)CC2)cc1
InChIInChI=1S/C24H36N2O4S/c1-18-5-11-22(12-6-18)31(29,30)25-16-19-7-9-20(10-8-19)23(27)26-15-14-24(28)13-3-2-4-21(24)17-26/h5-6,11-12,19-21,25,28H,2-4,7-10,13-17H2,1H3/t19?,20?,21-,24-/m1/s1
InChIKeyGNGOGENXRXJQPQ-XLYGXDRMSA-N
XLogP3.23
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.63
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]-4-methylbenzenesulfonamide
CID 41010727
N-[2-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-4-methoxybenzenesulfonamide
CID 7011417
1-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-2-(4-methylphenyl)ethanone
CID 81100506
N-[[4-(pyrrolidine-1-carbonyl)cyclohexyl]methyl]benzenesulfonamide
CID 3444645
N-(cycloheptylmethyl)-4-methylbenzenesulfonamide
CID 134942537
N-[4-[[4-[(3S,5S)-3,5-dimethylpiperidine-1-carbonyl]cyclohexyl]methylsulfamoyl]phenyl]acetamide
CID 92506331
4-[[(4-methylphenyl)sulfonylamino]methyl]-N-(2-pyrrolidin-1-ylethyl)cyclohexane-1-carboxamide
CID 5323340
N-[[1-(1-aminocyclohexanecarbonyl)piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 119314564
N-[(2R)-1-[(4aR,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylbenzenesulfonamide
CID 7001749
N-[(4-methylphenyl)methyl]-4-[[(4-methylphenyl)sulfonylamino]methyl]cyclohexane-1-carboxamide
CID 4156842
4-methyl-N-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 998279
N-[[4-(aminomethyl)cyclohexyl]methyl]-4-methylbenzenesulfonamide
CID 71213352

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide (CID 97265341) is N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC2CCC(C(=O)N3CC[C@]4(O)CCCC[C@@H]4C3)CC2)cc1.
What is the InChIKey of N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide?
The InChIKey is GNGOGENXRXJQPQ-XLYGXDRMSA-N. The full InChI is InChI=1S/C24H36N2O4S/c1-18-5-11-22(12-6-18)31(29,30)25-16-19-7-9-20(10-8-19)23(27)26-15-14-24(28)13-3-2-4-21(24)17-26/h5-6,11-12,19-21,25,28H,2-4,7-10,13-17H2,1H3/t19?,20?,21-,24-/m1/s1.
What are the key properties of N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide?
N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide has a molecular weight of 448.63 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinoline-2-carbonyl]cyclohexyl]methyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 97265341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).