(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C20H23F2N3O3S — CID 59598198

IUPAC(E)-3-(6-tert-butyl-3-pyridinyl)-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)cn1
InChIInChI=1S/C20H23F2N3O3S/c1-20(2,3)17-7-5-13(11-23-17)6-8-18(26)24-12-14-9-15(21)19(16(22)10-14)25-29(4,27)28/h5-11,25H,12H2,1-4H3,(H,24,26)/b8-6+
InChIKeyWKAVVZTVOVOCAW-SOFGYWHQSA-N
MW423.49 g/mol
LogP3.36
Rot. Bonds6

About (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 59598198) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID59598198
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC Name(E)-3-(6-tert-butyl-3-pyridinyl)-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)cn1
InChIInChI=1S/C20H23F2N3O3S/c1-20(2,3)17-7-5-13(11-23-17)6-8-18(26)24-12-14-9-15(21)19(16(22)10-14)25-29(4,27)28/h5-11,25H,12H2,1-4H3,(H,24,26)/b8-6+
InChIKeyWKAVVZTVOVOCAW-SOFGYWHQSA-N
XLogP3.36
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
2-tert-butyl-5-[3-[[3-ethynyl-5-fluoro-4-[methyl(sulfino)amino]phenyl]methylamino]-3-oxoprop-1-enyl]pyridine
CID 90699608
(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-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
(E)-3-[2-butyl-6-(trifluoromethyl)-3-pyridinyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598147
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-(propan-2-ylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68782131
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[6-(fluoromethyl)-2-(2-phenylethyl)-3-pyridinyl]prop-2-enamide
CID 70828159
3-(4-tert-butylphenyl)-N-[[2,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 67242504
(Z)-N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2,2,2-trifluoroethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 87573315
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11852682
N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-ethynylsulfanyl-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 142698463

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 59598198) is (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-tert-butyl-3-pyridinyl)-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)cn1.
What is the InChIKey of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is WKAVVZTVOVOCAW-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-20(2,3)17-7-5-13(11-23-17)6-8-18(26)24-12-14-9-15(21)19(16(22)10-14)25-29(4,27)28/h5-11,25H,12H2,1-4H3,(H,24,26)/b8-6+.
What are the key properties of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 423.49 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 59598198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).