N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

C25H26F4N2O4S — CID 11181255

IUPACN-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C[C@H](O)CNC(Cc2ccccc2)c2ccc(F)c(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C25H26F4N2O4S/c1-36(34,35)31-23-13-17(7-10-24(23)33)11-19(32)15-30-22(12-16-5-3-2-4-6-16)18-8-9-21(26)20(14-18)25(27,28)29/h2-10,13-14,19,22,30-33H,11-12,15H2,1H3/t19-,22?/m0/s1
InChIKeyPSKMFEUWYZJFOE-YDNXMHBPSA-N
MW526.55 g/mol
LogP4.40
Rot. Bonds10

About N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide

N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (PubChem CID 11181255) has the molecular formula C25H26F4N2O4S and a molecular weight of 526.55 g/mol. Its IUPAC name is N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
PubChem CID11181255
Molecular FormulaC25H26F4N2O4S
Molecular Weight526.55 g/mol
Exact Mass526.15
IUPAC NameN-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cc(C[C@H](O)CNC(Cc2ccccc2)c2ccc(F)c(C(F)(F)F)c2)ccc1O
InChIInChI=1S/C25H26F4N2O4S/c1-36(34,35)31-23-13-17(7-10-24(23)33)11-19(32)15-30-22(12-16-5-3-2-4-6-16)18-8-9-21(26)20(14-18)25(27,28)29/h2-10,13-14,19,22,30-33H,11-12,15H2,1H3/t19-,22?/m0/s1
InChIKeyPSKMFEUWYZJFOE-YDNXMHBPSA-N
XLogP4.40
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.55
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The IUPAC name of N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide (CID 11181255) is N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide.
What is the SMILES notation for N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The canonical SMILES for N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is CS(=O)(=O)Nc1cc(C[C@H](O)CNC(Cc2ccccc2)c2ccc(F)c(C(F)(F)F)c2)ccc1O.
What is the InChIKey of N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
The InChIKey is PSKMFEUWYZJFOE-YDNXMHBPSA-N. The full InChI is InChI=1S/C25H26F4N2O4S/c1-36(34,35)31-23-13-17(7-10-24(23)33)11-19(32)15-30-22(12-16-5-3-2-4-6-16)18-8-9-21(26)20(14-18)25(27,28)29/h2-10,13-14,19,22,30-33H,11-12,15H2,1H3/t19-,22?/m0/s1.
What are the key properties of N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide?
N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide has a molecular weight of 526.55 g/mol, XLogP of 4.40, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(2S)-3-[[1-[4-fluoro-3-(trifluoromethyl)phenyl]-2-phenylethyl]amino]-2-hydroxypropyl]-2-hydroxyphenyl]methanesulfonamide is sourced from PubChem (CID 11181255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).