N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide

C28H33F3N2OS — CID 101186972

IUPACN-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]([C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H33F3N2OS/c1-27(2,3)35(34)32-26(28(29,30)31)25(19-22-13-7-4-8-14-22)33(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25-26,32H,19-21H2,1-3H3/t25-,26-,35?/m0/s1
InChIKeyYBWBWLHNMFGRMP-DPAAYWFWSA-N
MW502.65 g/mol
LogP6.28
Rot. Bonds10

About N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide

N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide (PubChem CID 101186972) has the molecular formula C28H33F3N2OS and a molecular weight of 502.65 g/mol. Its IUPAC name is N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
PubChem CID101186972
Molecular FormulaC28H33F3N2OS
Molecular Weight502.65 g/mol
Exact Mass502.23
IUPAC NameN-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@@H]([C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C28H33F3N2OS/c1-27(2,3)35(34)32-26(28(29,30)31)25(19-22-13-7-4-8-14-22)33(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25-26,32H,19-21H2,1-3H3/t25-,26-,35?/m0/s1
InChIKeyYBWBWLHNMFGRMP-DPAAYWFWSA-N
XLogP6.28
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide with MolForge

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

Launch Full Analysis

Related Compounds

(alphaS,2S)-alpha-[3-(Trifluoromethyl)phenyl]-1-benzhydrylazetidine-2alpha-methanamine
CID 10194236
[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-(2-p-tolyl-ethyl)-amine
CID 44401048
N-{2-[cyclohexyl(methyl)amino]-2-phenylethyl}benzenesulfonamide
CID 23604897
C-[(R)-C-((R)-1-Benzhydryl-azetidin-2-yl)-C-(3-trifluoromethyl-phenyl)]-methylamine
CID 44337131
N-[4-[2-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 70696191
4-fluoro-N-(2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl)-3-methylbenzenesulfonamide
CID 18578236
N-[2-[(4-fluorophenyl)methylamino]-2-phenylethyl]-4-methylbenzenesulfonamide
CID 4794386
2,5-difluoro-N-(2-(4-methylpiperazin-1-yl)-2-(p-tolyl)ethyl)benzenesulfonamide
CID 16800020
N-[2-(4-ethylpiperazin-1-yl)-2-phenylethyl]benzenesulfonamide
CID 23604900
trans-N-(4-((R)-1-amino-2-(2,5-difluorophenyl)ethyl)cyclohexyl)-N-benzylmethanesulfonamide
CID 53326705
Sulfamic acid, N-cyclohexyl-, compd. with N,alpha-dimethyl-N-(phenylmethyl)-3-(trifluoromethyl)benzeneethanamine (1:1)
CID 201403
N-{2-[benzyl(methyl)amino]-2-phenylethyl}benzenesulfonamide
CID 23604896

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide (CID 101186972) is N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@@H]([C@H](Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)C(F)(F)F.
What is the InChIKey of N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is YBWBWLHNMFGRMP-DPAAYWFWSA-N. The full InChI is InChI=1S/C28H33F3N2OS/c1-27(2,3)35(34)32-26(28(29,30)31)25(19-22-13-7-4-8-14-22)33(20-23-15-9-5-10-16-23)21-24-17-11-6-12-18-24/h4-18,25-26,32H,19-21H2,1-3H3/t25-,26-,35?/m0/s1.
What are the key properties of N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide?
N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 502.65 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-3-(dibenzylamino)-1,1,1-trifluoro-4-phenylbutan-2-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 101186972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).