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

C28H27Br2F3N2O2S2 — CID 142337416

IUPACN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide
SMILESO=S(c1ccc(Br)cc1)N(c1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCCC2C1)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H27Br2F3N2O2S2/c29-22-6-10-24(11-7-22)38(36)35(39(37)25-12-8-23(30)9-13-25)27-17-21(28(31,32)33)5-14-26(27)34-16-15-19-3-1-2-4-20(19)18-34/h5-14,17,19-20H,1-4,15-16,18H2/t19-,20?,38?,39?/m0/s1
InChIKeyLFKVERZWDDVGMF-LCNVYWHSSA-N
MW704.47 g/mol
LogP8.50
Rot. Bonds6

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

N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide (PubChem CID 142337416) has the molecular formula C28H27Br2F3N2O2S2 and a molecular weight of 704.47 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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide.

Molecular Properties

Compound NameN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide
PubChem CID142337416
Molecular FormulaC28H27Br2F3N2O2S2
Molecular Weight704.47 g/mol
Exact Mass701.98
IUPAC NameN-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide
SMILESO=S(c1ccc(Br)cc1)N(c1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCCC2C1)S(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H27Br2F3N2O2S2/c29-22-6-10-24(11-7-22)38(36)35(39(37)25-12-8-23(30)9-13-25)27-17-21(28(31,32)33)5-14-26(27)34-16-15-19-3-1-2-4-20(19)18-34/h5-14,17,19-20H,1-4,15-16,18H2/t19-,20?,38?,39?/m0/s1
InChIKeyLFKVERZWDDVGMF-LCNVYWHSSA-N
XLogP8.50
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.47
LogP ≤ 58.50
H-Bond Donors ≤ 50
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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide?
The IUPAC name of N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide (CID 142337416) is N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide.
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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide?
The canonical SMILES for N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide is O=S(c1ccc(Br)cc1)N(c1cc(C(F)(F)F)ccc1N1CC[C@@H]2CCCCC2C1)S(=O)c1ccc(Br)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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide?
The InChIKey is LFKVERZWDDVGMF-LCNVYWHSSA-N. The full InChI is InChI=1S/C28H27Br2F3N2O2S2/c29-22-6-10-24(11-7-22)38(36)35(39(37)25-12-8-23(30)9-13-25)27-17-21(28(31,32)33)5-14-26(27)34-16-15-19-3-1-2-4-20(19)18-34/h5-14,17,19-20H,1-4,15-16,18H2/t19-,20?,38?,39?/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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide?
N-[2-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-(trifluoromethyl)phenyl]-4-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide has a molecular weight of 704.47 g/mol, XLogP of 8.50, 6 rotatable bonds, 0 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-bromo-N-(4-bromophenyl)sulfinylbenzenesulfinamide is sourced from PubChem (CID 142337416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).