(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C21H24F2N2O3S — CID 11851489

IUPAC(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-21(2,3)16-8-5-14(6-9-16)7-10-19(26)24-13-15-11-17(22)20(18(23)12-15)25-29(4,27)28/h5-12,25H,13H2,1-4H3,(H,24,26)/b10-7+
InChIKeyHIWFLYHWCNJYDU-JXMROGBWSA-N
MW422.50 g/mol
LogP3.96
Rot. Bonds6

About (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 11851489) has the molecular formula C21H24F2N2O3S and a molecular weight of 422.50 g/mol. Its IUPAC name is (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID11851489
Molecular FormulaC21H24F2N2O3S
Molecular Weight422.50 g/mol
Exact Mass422.15
IUPAC Name(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1
InChIInChI=1S/C21H24F2N2O3S/c1-21(2,3)16-8-5-14(6-9-16)7-10-19(26)24-13-15-11-17(22)20(18(23)12-15)25-29(4,27)28/h5-12,25H,13H2,1-4H3,(H,24,26)/b10-7+
InChIKeyHIWFLYHWCNJYDU-JXMROGBWSA-N
XLogP3.96
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 53.96
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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Related Compounds

(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598198
3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 67242504
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanamide;3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]propanethioamide
CID 87893830
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
CID 70828159
(E)-N-[[3-ethenyl-4-(methanesulfonamido)phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 11852583
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 87180917

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 11851489) is (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)NCc2cc(F)c(NS(C)(=O)=O)c(F)c2)cc1.
What is the InChIKey of (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is HIWFLYHWCNJYDU-JXMROGBWSA-N. The full InChI is InChI=1S/C21H24F2N2O3S/c1-21(2,3)16-8-5-14(6-9-16)7-10-19(26)24-13-15-11-17(22)20(18(23)12-15)25-29(4,27)28/h5-12,25H,13H2,1-4H3,(H,24,26)/b10-7+.
What are the key properties of (E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 422.50 g/mol, XLogP of 3.96, 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-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 11851489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).