(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

C26H33FN2O5S — CID 11852682

IUPAC(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC=Cc1cc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2OCCOC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C26H33FN2O5S/c1-7-19-14-18(15-22(27)25(19)29-35(6,31)32)17-28-24(30)11-9-20-8-10-21(26(2,3)4)16-23(20)34-13-12-33-5/h7-11,14-16,29H,1,12-13,17H2,2-6H3,(H,28,30)/b11-9+
InChIKeyAPQDRAVIIMVWPE-PKNBQFBNSA-N
MW504.62 g/mol
LogP4.49
Rot. Bonds11

About (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide

(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (PubChem CID 11852682) has the molecular formula C26H33FN2O5S and a molecular weight of 504.62 g/mol. Its IUPAC name is (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
PubChem CID11852682
Molecular FormulaC26H33FN2O5S
Molecular Weight504.62 g/mol
Exact Mass504.21
IUPAC Name(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
SMILESC=Cc1cc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2OCCOC)cc(F)c1NS(C)(=O)=O
InChIInChI=1S/C26H33FN2O5S/c1-7-19-14-18(15-22(27)25(19)29-35(6,31)32)17-28-24(30)11-9-20-8-10-21(26(2,3)4)16-23(20)34-13-12-33-5/h7-11,14-16,29H,1,12-13,17H2,2-6H3,(H,28,30)/b11-9+
InChIKeyAPQDRAVIIMVWPE-PKNBQFBNSA-N
XLogP4.49
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethynyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 74936901
(E)-3-(4-tert-butylphenyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 11851489
N-[4-(aminomethyl)-2-ethenyl-6-fluorophenyl]methanesulfonamide;3-(4-tert-butylphenyl)-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-2-methylpropanamide
CID 158351393
(E)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethoxy)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 59598215
(Z)-N-[[3-cyano-5-fluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(2-methoxyethylamino)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 68781726
(E)-3-[2-butoxy-4-(trifluoromethyl)phenyl]-N-[(3,5-difluoro-4-methylphenyl)methyl]prop-2-enamide
CID 58111834
(E)-3-(6-tert-butyl-3-pyridinyl)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 59598198
(Z)-N-[[3-fluoro-4-(methanesulfonamido)-5-methylphenyl]methyl]-3-[2-propyl-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66856202
(E)-3-[2-(butylamino)-4-fluorophenyl]-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide
CID 66856177
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-propoxy-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 66855956
1-[(4-tert-butylphenyl)methyl]-3-[(1R)-1-[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]ethyl]urea
CID 11852482
(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-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide (CID 11852682) is (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is C=Cc1cc(CNC(=O)/C=C/c2ccc(C(C)(C)C)cc2OCCOC)cc(F)c1NS(C)(=O)=O.
What is the InChIKey of (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
The InChIKey is APQDRAVIIMVWPE-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H33FN2O5S/c1-7-19-14-18(15-22(27)25(19)29-35(6,31)32)17-28-24(30)11-9-20-8-10-21(26(2,3)4)16-23(20)34-13-12-33-5/h7-11,14-16,29H,1,12-13,17H2,2-6H3,(H,28,30)/b11-9+.
What are the key properties of (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide?
(E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide has a molecular weight of 504.62 g/mol, XLogP of 4.49, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-tert-butyl-2-(2-methoxyethoxy)phenyl]-N-[[3-ethenyl-5-fluoro-4-(methanesulfonamido)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 11852682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).