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

C20H23F2N3O3S — CID 42167018

IUPACN-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C20H23F2N3O3S/c1-3-8-29(27,28)24-11-17-13(2)23-10-15-12-25(7-6-16(15)17)20(26)14-4-5-18(21)19(22)9-14/h4-5,9-10,24H,3,6-8,11-12H2,1-2H3
InChIKeyZVUJKLHSGXZFHI-UHFFFAOYSA-N
MW423.49 g/mol
LogP2.70
Rot. Bonds6

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

N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide (PubChem CID 42167018) has the molecular formula C20H23F2N3O3S and a molecular weight of 423.49 g/mol. Its IUPAC name is N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
PubChem CID42167018
Molecular FormulaC20H23F2N3O3S
Molecular Weight423.49 g/mol
Exact Mass423.14
IUPAC NameN-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(F)c(F)c1)C2
InChIInChI=1S/C20H23F2N3O3S/c1-3-8-29(27,28)24-11-17-13(2)23-10-15-12-25(7-6-16(15)17)20(26)14-4-5-18(21)19(22)9-14/h4-5,9-10,24H,3,6-8,11-12H2,1-2H3
InChIKeyZVUJKLHSGXZFHI-UHFFFAOYSA-N
XLogP2.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.49
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide (CID 42167018) is N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1ccc(F)c(F)c1)C2.
What is the InChIKey of N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The InChIKey is ZVUJKLHSGXZFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S/c1-3-8-29(27,28)24-11-17-13(2)23-10-15-12-25(7-6-16(15)17)20(26)14-4-5-18(21)19(22)9-14/h4-5,9-10,24H,3,6-8,11-12H2,1-2H3.
What are the key properties of N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide has a molecular weight of 423.49 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(3,4-difluorobenzoyl)-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 42167018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).