(E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

C22H27FN2O3S — CID 11452839

IUPAC(E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H27FN2O3S/c1-15(17-9-12-20(19(23)14-17)25-29(5,27)28)24-21(26)13-8-16-6-10-18(11-7-16)22(2,3)4/h6-15,25H,1-5H3,(H,24,26)/b13-8+
InChIKeyMGIAWEQCVGZBOI-MDWZMJQESA-N
MW418.53 g/mol
LogP4.39
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (PubChem CID 11452839) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
PubChem CID11452839
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide
SMILESCC(NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C22H27FN2O3S/c1-15(17-9-12-20(19(23)14-17)25-29(5,27)28)24-21(26)13-8-16-6-10-18(11-7-16)22(2,3)4/h6-15,25H,1-5H3,(H,24,26)/b13-8+
InChIKeyMGIAWEQCVGZBOI-MDWZMJQESA-N
XLogP4.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide (CID 11452839) is (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is CC(NC(=O)/C=C/c1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
The InChIKey is MGIAWEQCVGZBOI-MDWZMJQESA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-15(17-9-12-20(19(23)14-17)25-29(5,27)28)24-21(26)13-8-16-6-10-18(11-7-16)22(2,3)4/h6-15,25H,1-5H3,(H,24,26)/b13-8+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide has a molecular weight of 418.53 g/mol, XLogP of 4.39, 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-[1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 11452839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).