5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide

C19H28N2O3S — CID 71069406

IUPAC5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(N)(=O)=O
InChIInChI=1S/C19H28N2O3S/c1-13(2)17-8-7-15(11-18(17)25(20,23)24)19(22)21-10-9-14-5-3-4-6-16(14)12-21/h7-8,11,13-14,16H,3-6,9-10,12H2,1-2H3,(H2,20,23,24)
InChIKeyBOBZNRQIVVPWNS-UHFFFAOYSA-N
MW364.51 g/mol
LogP3.11
Rot. Bonds3

About 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide

5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide (PubChem CID 71069406) has the molecular formula C19H28N2O3S and a molecular weight of 364.51 g/mol. Its IUPAC name is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
PubChem CID71069406
Molecular FormulaC19H28N2O3S
Molecular Weight364.51 g/mol
Exact Mass364.18
IUPAC Name5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide
SMILESCC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(N)(=O)=O
InChIInChI=1S/C19H28N2O3S/c1-13(2)17-8-7-15(11-18(17)25(20,23)24)19(22)21-10-9-14-5-3-4-6-16(14)12-21/h7-8,11,13-14,16H,3-6,9-10,12H2,1-2H3,(H2,20,23,24)
InChIKeyBOBZNRQIVVPWNS-UHFFFAOYSA-N
XLogP3.11
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.51
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide 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
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-methylbenzenesulfonamide
CID 9294647
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
[(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,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 8803174
5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-benzyl-2-methylbenzenesulfonamide
CID 8732788
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-sulfanylphenyl)methanone
CID 107023397
5-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2-chloro-N-prop-2-enylbenzenesulfonamide
CID 9295319
4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N-ethylbenzenesulfonamide
CID 9295225
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone
CID 58969991
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357

Frequently Asked Questions

What is the IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide?
The IUPAC name of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide (CID 71069406) is 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide is CC(C)c1ccc(C(=O)N2CCC3CCCCC3C2)cc1S(N)(=O)=O.
What is the InChIKey of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide?
The InChIKey is BOBZNRQIVVPWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3S/c1-13(2)17-8-7-15(11-18(17)25(20,23)24)19(22)21-10-9-14-5-3-4-6-16(14)12-21/h7-8,11,13-14,16H,3-6,9-10,12H2,1-2H3,(H2,20,23,24).
What are the key properties of 5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide?
5-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)-2-propan-2-ylbenzenesulfonamide has a molecular weight of 364.51 g/mol, XLogP of 3.11, 3 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-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 71069406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).