5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane

C24H25ClF2N4O3S — CID 164594438

IUPAC5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane
SMILESC=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)N=C/C1=C(/C)C(C)=O.CC
InChIInChI=1S/C22H19ClF2N4O3S.C2H6/c1-5-29-11-18(27-10-19(29)12(2)14(4)30)21-16(24)6-7-17(22(21)25)28-33(31,32)20-8-15(23)9-26-13(20)3;1-2/h5-11,28H,1H2,2-4H3;1-2H3/b19-12+;
InChIKeyYRZRGJZUACGEQV-NNTHFVATSA-N
MW523.01 g/mol
LogP5.84
Rot. Bonds6

About 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane

5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane (PubChem CID 164594438) has the molecular formula C24H25ClF2N4O3S and a molecular weight of 523.01 g/mol. Its IUPAC name is 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane.

Molecular Properties

Compound Name5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane
PubChem CID164594438
Molecular FormulaC24H25ClF2N4O3S
Molecular Weight523.01 g/mol
Exact Mass522.13
IUPAC Name5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane
SMILESC=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)N=C/C1=C(/C)C(C)=O.CC
InChIInChI=1S/C22H19ClF2N4O3S.C2H6/c1-5-29-11-18(27-10-19(29)12(2)14(4)30)21-16(24)6-7-17(22(21)25)28-33(31,32)20-8-15(23)9-26-13(20)3;1-2/h5-11,28H,1H2,2-4H3;1-2H3/b19-12+;
InChIKeyYRZRGJZUACGEQV-NNTHFVATSA-N
XLogP5.84
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.01
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide
CID 164594439
(3E)-3-[5-[3-[[5-chloro-2-(methylamino)-3-pyridinyl]amino]-2,6-difluorophenyl]-1-ethenylpyrazin-2-ylidene]butan-2-one
CID 164594647
5-chloro-N-[4-chloro-3-[(6Z,8E)-1-ethenyl-8-(3-oxobutan-2-ylidene)-2,3-dihydroazocin-5-yl]-2-fluorophenyl]-2-methylpyridine-3-sulfonamide
CID 164593843
2-[3-[(5-chloro-2-methyl-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-N-methylimidazo[1,5-b]pyridazine-5-carboxamide
CID 164594614
3-[(5E)-4-ethenyl-5-[1-(1H-imidazol-2-yl)ethylidene]pyrazin-2-yl]-2,4-difluoro-N-methylaniline;5-fluoro-2-methoxy-3-methylpyridine;formaldehyde
CID 164594821
6-[2,6-difluoro-3-[(5-fluoro-2-methyl-3-pyridinyl)sulfonylamino]phenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167251453
N-[3-(8-acetyl-2-methoxyimidazo[1,5-a]pyrimidin-3-yl)-2,4-difluorophenyl]-5-chloro-2-methoxypyridine-3-sulfonamide
CID 164593971
5-chloro-N-[2,4-difluoro-3-[2-[2-[[(2S)-1-hydroxypropan-2-yl]amino]pyrimidin-5-yl]ethynyl]phenyl]-2-methylpyridine-3-sulfonamide
CID 138675697
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]imidazo[1,5-a]pyrazine-1-carboxylic acid
CID 164594009
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-7-fluoro-2H-indazole-3-carboxamide
CID 167250860
5-chloro-2-methyl-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 38888748
6-[3-[(5-chloro-2-methoxy-3-pyridinyl)sulfonylamino]-2,6-difluorophenyl]-5-methoxy-N-methylimidazo[1,5-a]pyridine-1-carboxamide
CID 164594101

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane?
The IUPAC name of 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane (CID 164594438) is 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane.
What is the SMILES notation for 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane?
The canonical SMILES for 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane is C=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)N=C/C1=C(/C)C(C)=O.CC.
What is the InChIKey of 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane?
The InChIKey is YRZRGJZUACGEQV-NNTHFVATSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S.C2H6/c1-5-29-11-18(27-10-19(29)12(2)14(4)30)21-16(24)6-7-17(22(21)25)28-33(31,32)20-8-15(23)9-26-13(20)3;1-2/h5-11,28H,1H2,2-4H3;1-2H3/b19-12+;.
What are the key properties of 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane?
5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane has a molecular weight of 523.01 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide;ethane is sourced from PubChem (CID 164594438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).