4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide

C25H24F4N2O2S — CID 177474164

IUPAC4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide
SMILESCc1ccc(N[C@@H](/C=C/c2ccc(F)cc2)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H24F4N2O2S/c1-17-3-12-21(13-4-17)30-23(16-9-19-7-10-20(26)11-8-19)24(25(27,28)29)31-34(32,33)22-14-5-18(2)6-15-22/h3-16,23-24,30-31H,1-2H3/b16-9+/t23-,24+/m0/s1
InChIKeyYYRRHOVGHXUNRG-HOIUMKBESA-N
MW492.54 g/mol
LogP5.85
Rot. Bonds8

About 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide

4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide (PubChem CID 177474164) has the molecular formula C25H24F4N2O2S and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide
PubChem CID177474164
Molecular FormulaC25H24F4N2O2S
Molecular Weight492.54 g/mol
Exact Mass492.15
IUPAC Name4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide
SMILESCc1ccc(N[C@@H](/C=C/c2ccc(F)cc2)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H24F4N2O2S/c1-17-3-12-21(13-4-17)30-23(16-9-19-7-10-20(26)11-8-19)24(25(27,28)29)31-34(32,33)22-14-5-18(2)6-15-22/h3-16,23-24,30-31H,1-2H3/b16-9+/t23-,24+/m0/s1
InChIKeyYYRRHOVGHXUNRG-HOIUMKBESA-N
XLogP5.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide (CID 177474164) is 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide is Cc1ccc(N[C@@H](/C=C/c2ccc(F)cc2)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide?
The InChIKey is YYRRHOVGHXUNRG-HOIUMKBESA-N. The full InChI is InChI=1S/C25H24F4N2O2S/c1-17-3-12-21(13-4-17)30-23(16-9-19-7-10-20(26)11-8-19)24(25(27,28)29)31-34(32,33)22-14-5-18(2)6-15-22/h3-16,23-24,30-31H,1-2H3/b16-9+/t23-,24+/m0/s1.
What are the key properties of 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide?
4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide has a molecular weight of 492.54 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(E,2R,3S)-1,1,1-trifluoro-5-(4-fluorophenyl)-3-(4-methylanilino)pent-4-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 177474164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).