5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide

C21H32N2O3S — CID 25004979

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C21H32N2O3S/c1-15(2)13-22-27(25,26)20-12-18(9-8-16(20)3)21(24)23-11-10-17-6-4-5-7-19(17)14-23/h8-9,12,15,17,19,22H,4-7,10-11,13-14H2,1-3H3
InChIKeyIZFWOHHOFRLNKJ-UHFFFAOYSA-N
MW392.57 g/mol
LogP3.58
Rot. Bonds5

About 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 25004979) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID25004979
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)NCC(C)C
InChIInChI=1S/C21H32N2O3S/c1-15(2)13-22-27(25,26)20-12-18(9-8-16(20)3)21(24)23-11-10-17-6-4-5-7-19(17)14-23/h8-9,12,15,17,19,22H,4-7,10-11,13-14H2,1-3H3
InChIKeyIZFWOHHOFRLNKJ-UHFFFAOYSA-N
XLogP3.58
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide 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

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
CID 8732788
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 9294647
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
CID 9295319
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
CID 71069406
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
N-cyclopentyl-2-methyl-5-[4-(methylaminomethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 119544817
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
4-(3-hydroxy-4-methylpiperidine-1-carbonyl)-N-(2-methylpropyl)benzenesulfonamide
CID 146087240
5-[2-(aminomethyl)pyrrolidine-1-carbonyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 119632759
5-[2-(aminomethyl)piperidine-1-carbonyl]-N-cyclopentyl-2-methylbenzenesulfonamide
CID 119467939
1-(4-methyl-3-piperidin-1-ylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 119353985

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 25004979) is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(=O)(=O)NCC(C)C.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is IZFWOHHOFRLNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15(2)13-22-27(25,26)20-12-18(9-8-16(20)3)21(24)23-11-10-17-6-4-5-7-19(17)14-23/h8-9,12,15,17,19,22H,4-7,10-11,13-14H2,1-3H3.
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide?
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 392.57 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 25004979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).