2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide

C24H21F4N3O4S — CID 123810355

IUPAC2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide
SMILESCC=C(C(=O)NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c1-3-22(31(2)36(33,34)20-10-6-18(25)7-11-20)23(32)30-15-16-12-13-29-21(14-16)17-4-8-19(9-5-17)35-24(26,27)28/h3-14H,15H2,1-2H3,(H,30,32)
InChIKeyYUGYREYVVWICEK-UHFFFAOYSA-N
MW523.51 g/mol
LogP4.63
Rot. Bonds8

About 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide

2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide (PubChem CID 123810355) has the molecular formula C24H21F4N3O4S and a molecular weight of 523.51 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide.

Molecular Properties

Compound Name2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide
PubChem CID123810355
Molecular FormulaC24H21F4N3O4S
Molecular Weight523.51 g/mol
Exact Mass523.12
IUPAC Name2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide
SMILESCC=C(C(=O)NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)N(C)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H21F4N3O4S/c1-3-22(31(2)36(33,34)20-10-6-18(25)7-11-20)23(32)30-15-16-12-13-29-21(14-16)17-4-8-19(9-5-17)35-24(26,27)28/h3-14H,15H2,1-2H3,(H,30,32)
InChIKeyYUGYREYVVWICEK-UHFFFAOYSA-N
XLogP4.63
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
CID 142769065
1-[ethyl-(4-fluorophenyl)sulfonylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 90384135
(2S)-1-(5-chlorothiophen-2-yl)sulfonyl-4,4-difluoro-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 87173054
N,N-diethyl-4-[6-[4-(trifluoromethoxy)anilino]pyrimidin-4-yl]benzenesulfonamide
CID 58560869
1-[3-(4-fluorophenyl)prop-2-enylsulfonyl-methylamino]-N-[[3-[4-(trifluoromethoxy)phenyl]phenyl]methyl]cyclopropane-1-carboxamide
CID 174775091
2-(4-methylphenoxy)-N-[(2-pyridin-4-yl-4-pyridinyl)methyl]acetamide
CID 121165464
1-(4-fluorophenyl)sulfonyl-N-[[4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 77193797
(E)-3-[4-(diethylsulfamoyl)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 24584151
N-[[6-(4-methoxyphenyl)pyrimidin-4-yl]methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 122262689
N-[(2-morpholin-4-yl-4-pyridinyl)methyl]-3-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propanamide
CID 32587077
(2S,4R,5S)-4-fluoro-1-(4-fluorophenyl)sulfonyl-5-methyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118019699
N-[4-[4-(dimethylsulfamoyl)phenyl]-1,3-thiazol-2-yl]-2-(4-fluorophenoxy)acetamide
CID 17012865

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide?
The IUPAC name of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide (CID 123810355) is 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide.
What is the SMILES notation for 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide?
The canonical SMILES for 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide is CC=C(C(=O)NCc1ccnc(-c2ccc(OC(F)(F)F)cc2)c1)N(C)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide?
The InChIKey is YUGYREYVVWICEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N3O4S/c1-3-22(31(2)36(33,34)20-10-6-18(25)7-11-20)23(32)30-15-16-12-13-29-21(14-16)17-4-8-19(9-5-17)35-24(26,27)28/h3-14H,15H2,1-2H3,(H,30,32).
What are the key properties of 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide?
2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide has a molecular weight of 523.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)sulfonyl-methylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]but-2-enamide is sourced from PubChem (CID 123810355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).