2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

C21H20ClF2N3O6S — CID 170637845

IUPAC2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESO=C(NC/C=C/S(=O)(=O)c1ccc(Cl)cc1)c1cc2c([nH]c1=O)CCN(C(=O)OCC(F)F)C2
InChIInChI=1S/C21H20ClF2N3O6S/c22-14-2-4-15(5-3-14)34(31,32)9-1-7-25-19(28)16-10-13-11-27(21(30)33-12-18(23)24)8-6-17(13)26-20(16)29/h1-5,9-10,18H,6-8,11-12H2,(H,25,28)(H,26,29)/b9-1+
InChIKeyLZYRSCYGRRTBDI-XLUWADSXSA-N
MW515.92 g/mol
LogP2.51
Rot. Bonds7

About 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate

2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (PubChem CID 170637845) has the molecular formula C21H20ClF2N3O6S and a molecular weight of 515.92 g/mol. Its IUPAC name is 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.

Molecular Properties

Compound Name2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
PubChem CID170637845
Molecular FormulaC21H20ClF2N3O6S
Molecular Weight515.92 g/mol
Exact Mass515.07
IUPAC Name2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
SMILESO=C(NC/C=C/S(=O)(=O)c1ccc(Cl)cc1)c1cc2c([nH]c1=O)CCN(C(=O)OCC(F)F)C2
InChIInChI=1S/C21H20ClF2N3O6S/c22-14-2-4-15(5-3-14)34(31,32)9-1-7-25-19(28)16-10-13-11-27(21(30)33-12-18(23)24)8-6-17(13)26-20(16)29/h1-5,9-10,18H,6-8,11-12H2,(H,25,28)(H,26,29)/b9-1+
InChIKeyLZYRSCYGRRTBDI-XLUWADSXSA-N
XLogP2.51
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.92
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The IUPAC name of 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate (CID 170637845) is 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate.
What is the SMILES notation for 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The canonical SMILES for 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is O=C(NC/C=C/S(=O)(=O)c1ccc(Cl)cc1)c1cc2c([nH]c1=O)CCN(C(=O)OCC(F)F)C2.
What is the InChIKey of 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
The InChIKey is LZYRSCYGRRTBDI-XLUWADSXSA-N. The full InChI is InChI=1S/C21H20ClF2N3O6S/c22-14-2-4-15(5-3-14)34(31,32)9-1-7-25-19(28)16-10-13-11-27(21(30)33-12-18(23)24)8-6-17(13)26-20(16)29/h1-5,9-10,18H,6-8,11-12H2,(H,25,28)(H,26,29)/b9-1+.
What are the key properties of 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate?
2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate has a molecular weight of 515.92 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl 3-[[(E)-3-(4-chlorophenyl)sulfonylprop-2-enyl]carbamoyl]-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate is sourced from PubChem (CID 170637845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).