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

C21H24F3N3O3S — CID 66856177

IUPAC(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCCCCNc1cc(F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H24F3N3O3S/c1-3-4-9-25-19-12-16(22)7-5-15(19)6-8-20(28)26-13-14-10-17(23)21(18(24)11-14)27-31(2,29)30/h5-8,10-12,25,27H,3-4,9,13H2,1-2H3,(H,26,28)/b8-6+
InChIKeyBEFVJUGKRISSCN-SOFGYWHQSA-N
MW455.50 g/mol
LogP4.02
Rot. Bonds10

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

(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 66856177) has the molecular formula C21H24F3N3O3S and a molecular weight of 455.50 g/mol. Its IUPAC name is (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID66856177
Molecular FormulaC21H24F3N3O3S
Molecular Weight455.50 g/mol
Exact Mass455.15
IUPAC Name(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESCCCCNc1cc(F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1
InChIInChI=1S/C21H24F3N3O3S/c1-3-4-9-25-19-12-16(22)7-5-15(19)6-8-20(28)26-13-14-10-17(23)21(18(24)11-14)27-31(2,29)30/h5-8,10-12,25,27H,3-4,9,13H2,1-2H3,(H,26,28)/b8-6+
InChIKeyBEFVJUGKRISSCN-SOFGYWHQSA-N
XLogP4.02
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 54.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
3-[2-(butylamino)-4-fluorophenyl]prop-2-enoic acid
CID 66855759
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
(Z)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methylpropyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68787307
(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598198
(E)-3-[2-butoxy-6-(trifluoromethyl)-3-pyridinyl]-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598287
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
CID 70828159
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 87180917
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 66856177) is (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is CCCCNc1cc(F)ccc1/C=C/C(=O)NCc1cc(F)c(NS(C)(=O)=O)c(F)c1.
What is the InChIKey of (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is BEFVJUGKRISSCN-SOFGYWHQSA-N. The full InChI is InChI=1S/C21H24F3N3O3S/c1-3-4-9-25-19-12-16(22)7-5-15(19)6-8-20(28)26-13-14-10-17(23)21(18(24)11-14)27-31(2,29)30/h5-8,10-12,25,27H,3-4,9,13H2,1-2H3,(H,26,28)/b8-6+.
What are the key properties of (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 455.50 g/mol, XLogP of 4.02, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 66856177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).