3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide

C21H32N2O3S — CID 9295040

IUPAC3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1
InChIInChI=1S/C21H32N2O3S/c1-4-23(5-2)27(25,26)19-11-10-16(3)20(14-19)21(24)22-13-12-17-8-6-7-9-18(17)15-22/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3/t17-,18-/m0/s1
InChIKeyFYIYPQYASYIWSM-ROUUACIJSA-N
MW392.57 g/mol
LogP3.68
Rot. Bonds5

About 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide

3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide (PubChem CID 9295040) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
PubChem CID9295040
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1
InChIInChI=1S/C21H32N2O3S/c1-4-23(5-2)27(25,26)19-11-10-16(3)20(14-19)21(24)22-13-12-17-8-6-7-9-18(17)15-22/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3/t17-,18-/m0/s1
InChIKeyFYIYPQYASYIWSM-ROUUACIJSA-N
XLogP3.68
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-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

[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
N,N-diethyl-4-methyl-3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzenesulfonamide
CID 60559116
3-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 120655575
N,N-diethyl-4-methyl-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]benzenesulfonamide
CID 55340112
3-[4-(1-aminoethyl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide;hydrochloride
CID 119517905
2-[4-[5-(diethylsulfamoyl)-2-methylbenzoyl]morpholin-2-yl]acetic acid
CID 119248737
1-[5-(diethylsulfamoyl)-2-methylbenzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119239
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
CID 9295119
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
3-[4-(1,3-benzothiazol-2-yl)piperidine-1-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 26713373
4-chloro-N,N-diethyl-3-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 78774378

Frequently Asked Questions

What is the IUPAC name of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide (CID 9295040) is 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(C)c(C(=O)N2CC[C@@H]3CCCC[C@H]3C2)c1.
What is the InChIKey of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
The InChIKey is FYIYPQYASYIWSM-ROUUACIJSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-4-23(5-2)27(25,26)19-11-10-16(3)20(14-19)21(24)22-13-12-17-8-6-7-9-18(17)15-22/h10-11,14,17-18H,4-9,12-13,15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide?
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide has a molecular weight of 392.57 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide is sourced from PubChem (CID 9295040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).