N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide

C22H25F3N2O2S — CID 134312264

IUPACN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCC[C@H]2C1)c1ccccc1
InChIInChI=1S/C22H25F3N2O2S/c23-22(24,25)18-10-11-21(27-13-12-16-6-4-5-7-17(16)15-27)20(14-18)26-30(28,29)19-8-2-1-3-9-19/h1-3,8-11,14,16-17,26H,4-7,12-13,15H2/t16-,17-/m0/s1
InChIKeyNQQUQADWFIWCFE-IRXDYDNUSA-N
MW438.52 g/mol
LogP5.52
Rot. Bonds4

About N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide

N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 134312264) has the molecular formula C22H25F3N2O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID134312264
Molecular FormulaC22H25F3N2O2S
Molecular Weight438.52 g/mol
Exact Mass438.16
IUPAC NameN-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCC[C@H]2C1)c1ccccc1
InChIInChI=1S/C22H25F3N2O2S/c23-22(24,25)18-10-11-21(27-13-12-16-6-4-5-7-17(16)15-27)20(14-18)26-30(28,29)19-8-2-1-3-9-19/h1-3,8-11,14,16-17,26H,4-7,12-13,15H2/t16-,17-/m0/s1
InChIKeyNQQUQADWFIWCFE-IRXDYDNUSA-N
XLogP5.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.52
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide with MolForge

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Related Compounds

N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
CID 134312328
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]pyridine-4-carbothioamide
CID 87200120
3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 74306910
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
1-(benzenesulfonyl)-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 60550897
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860766
4-ethyl-3-[[2-(3-hydroxypiperidin-1-yl)-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 166756980
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
3-[(3-methylphenyl)sulfonylamino]-4-(3-methylpiperidin-1-yl)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055949

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide (CID 134312264) is N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCC[C@H]2C1)c1ccccc1.
What is the InChIKey of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is NQQUQADWFIWCFE-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H25F3N2O2S/c23-22(24,25)18-10-11-21(27-13-12-16-6-4-5-7-17(16)15-27)20(14-18)26-30(28,29)19-8-2-1-3-9-19/h1-3,8-11,14,16-17,26H,4-7,12-13,15H2/t16-,17-/m0/s1.
What are the key properties of N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 438.52 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 134312264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).