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

C23H28N2O3S — CID 9164303

IUPAC4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C23H28N2O3S/c1-17-6-2-5-9-22(17)24-29(27,28)21-12-10-19(11-13-21)23(26)25-15-14-18-7-3-4-8-20(18)16-25/h2,5-6,9-13,18,20,24H,3-4,7-8,14-16H2,1H3/t18-,20-/m1/s1
InChIKeyATNUPGGIWHCQIX-UYAOXDASSA-N
MW412.56 g/mol
LogP4.45
Rot. Bonds4

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

4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide (PubChem CID 9164303) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
PubChem CID9164303
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C23H28N2O3S/c1-17-6-2-5-9-22(17)24-29(27,28)21-12-10-19(11-13-21)23(26)25-15-14-18-7-3-4-8-20(18)16-25/h2,5-6,9-13,18,20,24H,3-4,7-8,14-16H2,1H3/t18-,20-/m1/s1
InChIKeyATNUPGGIWHCQIX-UYAOXDASSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-(4-aminopiperidine-1-carbonyl)-N-(2-methylphenyl)benzenesulfonamide
CID 119376026
1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperidine-3-carboxamide
CID 18159138
N-(2-methylphenyl)-4-[(3R)-3-(trifluoromethyl)piperidine-1-carbonyl]benzenesulfonamide
CID 41283130
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
N-[1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperidin-4-yl]benzamide
CID 41246759
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
tert-butyl 4-[4-[(2-methylphenyl)sulfamoyl]benzoyl]piperazine-1-carboxylate
CID 31351989
N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
4-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-N-(2,3-dimethylphenyl)benzenesulfonamide;hydrochloride
CID 120657556
1-[4-[(2-methylphenyl)sulfamoyl]benzoyl]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 55952659
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-4-methyl-N-(2-methylphenyl)benzenesulfonamide
CID 119411385
4-(4-cyanopiperidine-1-carbonyl)-N-(2,3-dimethylphenyl)benzenesulfonamide
CID 49064443

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide (CID 9164303) is 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
The InChIKey is ATNUPGGIWHCQIX-UYAOXDASSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-17-6-2-5-9-22(17)24-29(27,28)21-12-10-19(11-13-21)23(26)25-15-14-18-7-3-4-8-20(18)16-25/h2,5-6,9-13,18,20,24H,3-4,7-8,14-16H2,1H3/t18-,20-/m1/s1.
What are the key properties of 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide?
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide has a molecular weight of 412.56 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 9164303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).