N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

C26H27F5N2O3S — CID 58802562

IUPACN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H27F5N2O3S/c1-2-17-6-5-7-18(10-17)15-32-16-24(34)23(13-19-11-20(27)14-21(28)12-19)33-37(35,36)25-9-4-3-8-22(25)26(29,30)31/h3-12,14,23-24,32-34H,2,13,15-16H2,1H3/t23-,24+/m1/s1
InChIKeyUUFXOISBTAOFKH-RPWUZVMVSA-N
MW542.57 g/mol
LogP4.59
Rot. Bonds11

About N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide

N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 58802562) has the molecular formula C26H27F5N2O3S and a molecular weight of 542.57 g/mol. Its IUPAC name is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID58802562
Molecular FormulaC26H27F5N2O3S
Molecular Weight542.57 g/mol
Exact Mass542.17
IUPAC NameN-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C26H27F5N2O3S/c1-2-17-6-5-7-18(10-17)15-32-16-24(34)23(13-19-11-20(27)14-21(28)12-19)33-37(35,36)25-9-4-3-8-22(25)26(29,30)31/h3-12,14,23-24,32-34H,2,13,15-16H2,1H3/t23-,24+/m1/s1
InChIKeyUUFXOISBTAOFKH-RPWUZVMVSA-N
XLogP4.59
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.57
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-methylsulfonylbenzenesulfonamide
CID 21086253
5-chloro-N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-methoxybenzenesulfonamide
CID 58802591
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3,5-dimethylbenzamide
CID 159245492
3-(benzenesulfonyl)-N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]propanamide
CID 57487450
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethoxy)benzenesulfinamide
CID 162598899
4-tert-butyl-N-[2-[[(3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]amino]-2-oxoethyl]benzamide
CID 58966657
N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzothiophene-2-carboxamide
CID 10228452
6-chloro-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 87514228
N'-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-N-[3-(trifluoromethyl)phenyl]butanediamide
CID 68610204
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 69025655
N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 76545026
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-1-benzofuran-2-carboxamide
CID 57451498

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide (CID 58802562) is N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is CCc1cccc(CNC[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NS(=O)(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UUFXOISBTAOFKH-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H27F5N2O3S/c1-2-17-6-5-7-18(10-17)15-32-16-24(34)23(13-19-11-20(27)14-21(28)12-19)33-37(35,36)25-9-4-3-8-22(25)26(29,30)31/h3-12,14,23-24,32-34H,2,13,15-16H2,1H3/t23-,24+/m1/s1.
What are the key properties of N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 542.57 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58802562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).