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

C17H23ClN2O3S — CID 9294647

IUPAC5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1Cl
InChIInChI=1S/C17H23ClN2O3S/c1-19-24(22,23)16-10-13(6-7-15(16)18)17(21)20-9-8-12-4-2-3-5-14(12)11-20/h6-7,10,12,14,19H,2-5,8-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyGGKYOORQIUHEOL-GXTWGEPZSA-N
MW370.90 g/mol
LogP2.90
Rot. Bonds3

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

5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide (PubChem CID 9294647) has the molecular formula C17H23ClN2O3S and a molecular weight of 370.90 g/mol. Its IUPAC name is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
PubChem CID9294647
Molecular FormulaC17H23ClN2O3S
Molecular Weight370.90 g/mol
Exact Mass370.11
IUPAC Name5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1Cl
InChIInChI=1S/C17H23ClN2O3S/c1-19-24(22,23)16-10-13(6-7-15(16)18)17(21)20-9-8-12-4-2-3-5-14(12)11-20/h6-7,10,12,14,19H,2-5,8-9,11H2,1H3/t12-,14+/m0/s1
InChIKeyGGKYOORQIUHEOL-GXTWGEPZSA-N
XLogP2.90
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.90
LogP ≤ 52.90
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]-2-chloro-N-methylbenzenesulfonamide with MolForge

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Related Compounds

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-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N,N-diethylbenzenesulfonamide
CID 9295967
5-(4-benzylpiperidine-1-carbonyl)-2-chloro-N-methylbenzenesulfonamide
CID 9414275
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 25004979
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
CID 71069406
2-chloro-N-(4-chlorophenyl)-5-(3-methylpiperidine-1-carbonyl)benzenesulfonamide
CID 55347547
4-chloro-N-cyclopentyl-3-(methylsulfamoyl)benzamide
CID 9213864
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
CID 8732788
(4-chloro-3-methylsulfonylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029528
[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)methanone
CID 9296611
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
[3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]urea
CID 9225541

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]-2-chloro-N-methylbenzenesulfonamide?
The IUPAC name of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide (CID 9294647) is 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide.
What is the SMILES notation for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
The canonical SMILES for 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1Cl.
What is the InChIKey of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
The InChIKey is GGKYOORQIUHEOL-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H23ClN2O3S/c1-19-24(22,23)16-10-13(6-7-15(16)18)17(21)20-9-8-12-4-2-3-5-14(12)11-20/h6-7,10,12,14,19H,2-5,8-9,11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide?
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide has a molecular weight of 370.90 g/mol, XLogP of 2.90, 3 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]-2-chloro-N-methylbenzenesulfonamide is sourced from PubChem (CID 9294647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).