N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C26H26F6N2O2S — CID 177493441

IUPACN-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26F6N2O2S/c1-3-17(2)23(24(33,18-10-6-4-7-11-18)19-12-8-5-9-13-19)34-37(35,36)22-15-20(25(27,28)29)14-21(16-22)26(30,31)32/h4-17,23,34H,3,33H2,1-2H3/t17?,23-/m0/s1
InChIKeyMJALJXHUSRTCSD-VXLWULRPSA-N
MW544.56 g/mol
LogP6.32
Rot. Bonds8

About N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide

N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 177493441) has the molecular formula C26H26F6N2O2S and a molecular weight of 544.56 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID177493441
Molecular FormulaC26H26F6N2O2S
Molecular Weight544.56 g/mol
Exact Mass544.16
IUPAC NameN-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESCCC(C)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H26F6N2O2S/c1-3-17(2)23(24(33,18-10-6-4-7-11-18)19-12-8-5-9-13-19)34-37(35,36)22-15-20(25(27,28)29)14-21(16-22)26(30,31)32/h4-17,23,34H,3,33H2,1-2H3/t17?,23-/m0/s1
InChIKeyMJALJXHUSRTCSD-VXLWULRPSA-N
XLogP6.32
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.56
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1S)-1,2-diphenylethyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 163444652
(2S,3R)-3-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoate
CID 2341191
ethyl 2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]hexanoate
CID 5015575
N-(1-aminohexan-2-yl)-3-(trifluoromethyl)benzenesulfonamide
CID 80697787
N-[(3S,4S)-5-hydroxy-3,7-dimethyl-5-(2-methylpropyl)octan-4-yl]benzenesulfonamide
CID 160670389
N-(2-phenylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 43012056
N-[3,5-bis(trifluoromethyl)phenyl]-2-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenoxy]acetamide
CID 94861614
N-(2-ethyl-6-propan-2-ylphenyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 595703
2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanethioamide
CID 61124235
4-methoxy-N-[1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 43001289
(2R)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]pentanoic acid
CID 104935432
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-4-phenoxybenzenesulfonamide
CID 164862066

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 177493441) is N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is CCC(C)[C@H](NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(N)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is MJALJXHUSRTCSD-VXLWULRPSA-N. The full InChI is InChI=1S/C26H26F6N2O2S/c1-3-17(2)23(24(33,18-10-6-4-7-11-18)19-12-8-5-9-13-19)34-37(35,36)22-15-20(25(27,28)29)14-21(16-22)26(30,31)32/h4-17,23,34H,3,33H2,1-2H3/t17?,23-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 544.56 g/mol, XLogP of 6.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-methyl-1,1-diphenylpentan-2-yl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 177493441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).