N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide

C21H21FN4O3S — CID 146575658

IUPACN-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(Nc2ccc(F)cc2)c1-c1cc(NC)c(=O)n(C)c1
InChIInChI=1S/C21H21FN4O3S/c1-4-30(28,29)25-18-7-5-6-17(24-16-10-8-15(22)9-11-16)20(18)14-12-19(23-2)21(27)26(3)13-14/h4-13,23-25H,1H2,2-3H3
InChIKeyABSBWUDMHBTJJS-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.86
Rot. Bonds7

About N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide

N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide (PubChem CID 146575658) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide
PubChem CID146575658
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC NameN-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1cccc(Nc2ccc(F)cc2)c1-c1cc(NC)c(=O)n(C)c1
InChIInChI=1S/C21H21FN4O3S/c1-4-30(28,29)25-18-7-5-6-17(24-16-10-8-15(22)9-11-16)20(18)14-12-19(23-2)21(27)26(3)13-14/h4-13,23-25H,1H2,2-3H3
InChIKeyABSBWUDMHBTJJS-UHFFFAOYSA-N
XLogP3.86
TPSA92.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide?
The IUPAC name of N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide (CID 146575658) is N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide.
What is the SMILES notation for N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide?
The canonical SMILES for N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide is C=CS(=O)(=O)Nc1cccc(Nc2ccc(F)cc2)c1-c1cc(NC)c(=O)n(C)c1.
What is the InChIKey of N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide?
The InChIKey is ABSBWUDMHBTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-4-30(28,29)25-18-7-5-6-17(24-16-10-8-15(22)9-11-16)20(18)14-12-19(23-2)21(27)26(3)13-14/h4-13,23-25H,1H2,2-3H3.
What are the key properties of N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide?
N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide has a molecular weight of 428.49 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluoroanilino)-2-[1-methyl-5-(methylamino)-6-oxo-3-pyridinyl]phenyl]ethenesulfonamide is sourced from PubChem (CID 146575658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).