(E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C21H25FN2O3S — CID 11851486

IUPAC(E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-13,24H,14H2,1-4H3,(H,23,25)/b12-8+
InChIKeyOIGYNSAUCNCHPH-XYOKQWHBSA-N
MW404.51 g/mol
LogP3.82
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 11851486) has the molecular formula C21H25FN2O3S and a molecular weight of 404.51 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID11851486
Molecular FormulaC21H25FN2O3S
Molecular Weight404.51 g/mol
Exact Mass404.16
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C21H25FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-13,24H,14H2,1-4H3,(H,23,25)/b12-8+
InChIKeyOIGYNSAUCNCHPH-XYOKQWHBSA-N
XLogP3.82
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 11851486) is (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is OIGYNSAUCNCHPH-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H25FN2O3S/c1-21(2,3)17-9-5-15(6-10-17)8-12-20(25)23-14-16-7-11-19(18(22)13-16)24-28(4,26)27/h5-13,24H,14H2,1-4H3,(H,23,25)/b12-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 404.51 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-tert-butylphenyl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 11851486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).