(NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide

C22H17F2N3O3S — CID 56834585

IUPAC(NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide
SMILESCC1=C/C(=N\S(C)(=O)=O)C=C/C1=C1/c2nccc(-c3ccc(F)cc3F)c2C=CN1O
InChIInChI=1S/C22H17F2N3O3S/c1-13-11-15(26-31(2,29)30)4-6-16(13)22-21-19(8-10-27(22)28)17(7-9-25-21)18-5-3-14(23)12-20(18)24/h3-12,28H,1-2H3/b22-16+,26-15-
InChIKeyOEBCIFPKLQRIAJ-NVFJCNJUSA-N
MW441.46 g/mol
LogP4.33
Rot. Bonds2

About (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide

(NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide (PubChem CID 56834585) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide.

Molecular Properties

Compound Name(NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide
PubChem CID56834585
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name(NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide
SMILESCC1=C/C(=N\S(C)(=O)=O)C=C/C1=C1/c2nccc(-c3ccc(F)cc3F)c2C=CN1O
InChIInChI=1S/C22H17F2N3O3S/c1-13-11-15(26-31(2,29)30)4-6-16(13)22-21-19(8-10-27(22)28)17(7-9-25-21)18-5-3-14(23)12-20(18)24/h3-12,28H,1-2H3/b22-16+,26-15-
InChIKeyOEBCIFPKLQRIAJ-NVFJCNJUSA-N
XLogP4.33
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide?
The IUPAC name of (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide (CID 56834585) is (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide.
What is the SMILES notation for (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide?
The canonical SMILES for (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide is CC1=C/C(=N\S(C)(=O)=O)C=C/C1=C1/c2nccc(-c3ccc(F)cc3F)c2C=CN1O.
What is the InChIKey of (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide?
The InChIKey is OEBCIFPKLQRIAJ-NVFJCNJUSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c1-13-11-15(26-31(2,29)30)4-6-16(13)22-21-19(8-10-27(22)28)17(7-9-25-21)18-5-3-14(23)12-20(18)24/h3-12,28H,1-2H3/b22-16+,26-15-.
What are the key properties of (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide?
(NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide has a molecular weight of 441.46 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[(4E)-4-[4-(2,4-difluorophenyl)-7-hydroxy-1,7-naphthyridin-8-ylidene]-3-methylcyclohexa-2,5-dien-1-ylidene]methanesulfonamide is sourced from PubChem (CID 56834585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).