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

C22H24F4N2O2S — CID 134312328

IUPACN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCCC2C1)c1ccc(F)cc1
InChIInChI=1S/C22H24F4N2O2S/c23-18-6-8-19(9-7-18)31(29,30)27-20-13-17(22(24,25)26)5-10-21(20)28-12-11-15-3-1-2-4-16(15)14-28/h5-10,13,15-16,27H,1-4,11-12,14H2/t15-,16?/m0/s1
InChIKeyKTBPGXWISGQRLY-VYRBHSGPSA-N
MW456.51 g/mol
LogP5.66
Rot. Bonds4

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

N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide (PubChem CID 134312328) has the molecular formula C22H24F4N2O2S and a molecular weight of 456.51 g/mol. Its IUPAC name is N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
PubChem CID134312328
Molecular FormulaC22H24F4N2O2S
Molecular Weight456.51 g/mol
Exact Mass456.15
IUPAC NameN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCCC2C1)c1ccc(F)cc1
InChIInChI=1S/C22H24F4N2O2S/c23-18-6-8-19(9-7-18)31(29,30)27-20-13-17(22(24,25)26)5-10-21(20)28-12-11-15-3-1-2-4-16(15)14-28/h5-10,13,15-16,27H,1-4,11-12,14H2/t15-,16?/m0/s1
InChIKeyKTBPGXWISGQRLY-VYRBHSGPSA-N
XLogP5.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 134312264
4-fluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860759
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
4-methoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3859030
4-ethyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 7594494
3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 74306910
3-fluoro-N-[2-(4-methylpiperazin-4-ium-1-yl)-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8860766
4-fluoro-N-[2-methoxy-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3463733
3-[[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]sulfamoyl]benzoic acid
CID 45464518
2-(4-fluorophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 43404978
N-[2-pyrrol-1-yl-5-(trifluoromethyl)phenyl]benzenesulfonamide
CID 3780778
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
CID 43620180

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide (CID 134312328) is N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide is O=S(=O)(Nc1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCCC2C1)c1ccc(F)cc1.
What is the InChIKey of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
The InChIKey is KTBPGXWISGQRLY-VYRBHSGPSA-N. The full InChI is InChI=1S/C22H24F4N2O2S/c23-18-6-8-19(9-7-18)31(29,30)27-20-13-17(22(24,25)26)5-10-21(20)28-12-11-15-3-1-2-4-16(15)14-28/h5-10,13,15-16,27H,1-4,11-12,14H2/t15-,16?/m0/s1.
What are the key properties of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide?
N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide has a molecular weight of 456.51 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 134312328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).