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

C16H21BrN2O3S — CID 9295119

IUPAC3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C16H21BrN2O3S/c17-15-6-5-13(23(18,21)22)9-14(15)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,18,21,22)/t11-,12-/m1/s1
InChIKeyNFASPBKQIFZZNW-VXGBXAGGSA-N
MW401.33 g/mol
LogP2.75
Rot. Bonds2

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

3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide (PubChem CID 9295119) has the molecular formula C16H21BrN2O3S and a molecular weight of 401.33 g/mol. Its IUPAC name is 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide.

Molecular Properties

Compound Name3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
PubChem CID9295119
Molecular FormulaC16H21BrN2O3S
Molecular Weight401.33 g/mol
Exact Mass400.05
IUPAC Name3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Br)c(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1
InChIInChI=1S/C16H21BrN2O3S/c17-15-6-5-13(23(18,21)22)9-14(15)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,18,21,22)/t11-,12-/m1/s1
InChIKeyNFASPBKQIFZZNW-VXGBXAGGSA-N
XLogP2.75
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-bromo-3-(3-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 62732706
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-bromo-5-fluorophenyl)methanone
CID 9225712
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-fluorophenyl)methanone
CID 43407318
4-bromo-3-[3-(methylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 126768787
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-bromo-5-methoxyphenyl)methanone
CID 60630518
4-bromo-3-(4-methoxypiperidine-1-carbonyl)benzenesulfonamide
CID 60729832
4-bromo-3-(4,4-dimethylpiperidine-1-carbonyl)benzenesulfonamide
CID 62922553
(4aS,8aS)-N-(4-sulfamoylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 40874748
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-methyl-5-piperidin-1-ylsulfonylphenyl)methanone
CID 9296320
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
CID 28819844
3-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-N,N-diethyl-4-methylbenzenesulfonamide
CID 9295040
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(5-bromo-2-fluorophenyl)methanone
CID 9295328

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide?
The IUPAC name of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide (CID 9295119) is 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide.
What is the SMILES notation for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide?
The canonical SMILES for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide is NS(=O)(=O)c1ccc(Br)c(C(=O)N2CC[C@H]3CCCC[C@@H]3C2)c1.
What is the InChIKey of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide?
The InChIKey is NFASPBKQIFZZNW-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21BrN2O3S/c17-15-6-5-13(23(18,21)22)9-14(15)16(20)19-8-7-11-3-1-2-4-12(11)10-19/h5-6,9,11-12H,1-4,7-8,10H2,(H2,18,21,22)/t11-,12-/m1/s1.
What are the key properties of 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide?
3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide has a molecular weight of 401.33 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-4-bromobenzenesulfonamide is sourced from PubChem (CID 9295119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).