N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide

C22H25F2N3O3S — CID 42247325

IUPACN-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1ccc(F)cc1F)C2
InChIInChI=1S/C22H25F2N3O3S/c1-3-10-31(29,30)26-13-20-15(2)25-12-17-14-27(9-8-19(17)20)22(28)7-5-16-4-6-18(23)11-21(16)24/h4-7,11-12,26H,3,8-10,13-14H2,1-2H3/b7-5+
InChIKeyZIZMVBPUDDPXDF-FNORWQNLSA-N
MW449.52 g/mol
LogP3.10
Rot. Bonds7

About N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide

N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide (PubChem CID 42247325) has the molecular formula C22H25F2N3O3S and a molecular weight of 449.52 g/mol. Its IUPAC name is N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
PubChem CID42247325
Molecular FormulaC22H25F2N3O3S
Molecular Weight449.52 g/mol
Exact Mass449.16
IUPAC NameN-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1ccc(F)cc1F)C2
InChIInChI=1S/C22H25F2N3O3S/c1-3-10-31(29,30)26-13-20-15(2)25-12-17-14-27(9-8-19(17)20)22(28)7-5-16-4-6-18(23)11-21(16)24/h4-7,11-12,26H,3,8-10,13-14H2,1-2H3/b7-5+
InChIKeyZIZMVBPUDDPXDF-FNORWQNLSA-N
XLogP3.10
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide (CID 42247325) is N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)/C=C/c1ccc(F)cc1F)C2.
What is the InChIKey of N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The InChIKey is ZIZMVBPUDDPXDF-FNORWQNLSA-N. The full InChI is InChI=1S/C22H25F2N3O3S/c1-3-10-31(29,30)26-13-20-15(2)25-12-17-14-27(9-8-19(17)20)22(28)7-5-16-4-6-18(23)11-21(16)24/h4-7,11-12,26H,3,8-10,13-14H2,1-2H3/b7-5+.
What are the key properties of N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide has a molecular weight of 449.52 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[(E)-3-(2,4-difluorophenyl)prop-2-enoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 42247325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).