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

C22H19ClF2N4O3S — CID 164594439

IUPAC5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide
SMILESC=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)N=C/C1=C(/C)C(C)=O
InChIInChI=1S/C22H19ClF2N4O3S/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/h5-11,28H,1H2,2-4H3/b19-12+
InChIKeyJRXKICPSQNGWNT-XDHOZWIPSA-N
MW492.94 g/mol
LogP4.81
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

5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide (PubChem CID 164594439) has the molecular formula C22H19ClF2N4O3S and a molecular weight of 492.94 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.

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
PubChem CID164594439
Molecular FormulaC22H19ClF2N4O3S
Molecular Weight492.94 g/mol
Exact Mass492.08
IUPAC Name5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide
SMILESC=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)N=C/C1=C(/C)C(C)=O
InChIInChI=1S/C22H19ClF2N4O3S/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/h5-11,28H,1H2,2-4H3/b19-12+
InChIKeyJRXKICPSQNGWNT-XDHOZWIPSA-N
XLogP4.81
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.94
LogP ≤ 54.81
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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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?
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 (CID 164594439) is 5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide.
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?
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 is C=CN1C=C(c2c(F)ccc(NS(=O)(=O)c3cc(Cl)cnc3C)c2F)N=C/C1=C(/C)C(C)=O.
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?
The InChIKey is JRXKICPSQNGWNT-XDHOZWIPSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3S/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/h5-11,28H,1H2,2-4H3/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?
5-chloro-N-[3-[(5E)-4-ethenyl-5-(3-oxobutan-2-ylidene)pyrazin-2-yl]-2,4-difluorophenyl]-2-methylpyridine-3-sulfonamide has a molecular weight of 492.94 g/mol, XLogP of 4.81, 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 is sourced from PubChem (CID 164594439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).