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

C24H30N2O3S — CID 8732788

IUPAC5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-18-11-12-21(24(27)26-14-13-20-9-5-6-10-22(20)17-26)15-23(18)30(28,29)25-16-19-7-3-2-4-8-19/h2-4,7-8,11-12,15,20,22,25H,5-6,9-10,13-14,16-17H2,1H3/t20-,22+/m0/s1
InChIKeyDNCRSRYJVCHBIE-RBBKRZOGSA-N
MW426.58 g/mol
LogP4.13
Rot. Bonds5

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

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide (PubChem CID 8732788) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
PubChem CID8732788
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
SMILESCc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)NCc1ccccc1
InChIInChI=1S/C24H30N2O3S/c1-18-11-12-21(24(27)26-14-13-20-9-5-6-10-22(20)17-26)15-23(18)30(28,29)25-16-19-7-3-2-4-8-19/h2-4,7-8,11-12,15,20,22,25H,5-6,9-10,13-14,16-17H2,1H3/t20-,22+/m0/s1
InChIKeyDNCRSRYJVCHBIE-RBBKRZOGSA-N
XLogP4.13
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 25004979
tert-butyl N-[1-[3-(benzylsulfamoyl)-4-methylbenzoyl]piperidin-4-yl]carbamate
CID 55736695
N-benzyl-2-methyl-5-[4-(3-methylbutanoyl)piperazine-1-carbonyl]benzenesulfonamide
CID 24660910
N-benzyl-5-(diazinane-1-carbonyl)-2-methylbenzenesulfonamide
CID 146093149
5-(azepane-1-carbonyl)-N-benzyl-2-chlorobenzenesulfonamide
CID 9314912
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
3-(benzylsulfamoyl)-N-[2-(cyclohexanecarbonylamino)ethyl]-4-methylbenzamide
CID 55854533
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-(2-methylphenyl)benzenesulfonamide
CID 9164303
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
3-(benzylsulfamoyl)-N-(cyclopropylmethyl)-4-methyl-N-propylbenzamide
CID 30948744
[1-(4-acetylpiperazin-1-yl)-1-oxopropan-2-yl] 3-(benzylsulfamoyl)-4-methylbenzoate
CID 55540555

Frequently Asked Questions

What is the IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide?
The IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide (CID 8732788) is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide?
The canonical SMILES for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide is Cc1ccc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)cc1S(=O)(=O)NCc1ccccc1.
What is the InChIKey of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide?
The InChIKey is DNCRSRYJVCHBIE-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-18-11-12-21(24(27)26-14-13-20-9-5-6-10-22(20)17-26)15-23(18)30(28,29)25-16-19-7-3-2-4-8-19/h2-4,7-8,11-12,15,20,22,25H,5-6,9-10,13-14,16-17H2,1H3/t20-,22+/m0/s1.
What are the key properties of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide?
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide has a molecular weight of 426.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 8732788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).