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

C20H22F3N3O3S — CID 42340710

IUPACN-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H22F3N3O3S/c1-3-8-30(28,29)25-10-15-12(2)24-9-13-11-26(7-6-14(13)15)20(27)18-16(21)4-5-17(22)19(18)23/h4-5,9,25H,3,6-8,10-11H2,1-2H3
InChIKeyZSYHSSMUQRHMNN-UHFFFAOYSA-N
MW441.48 g/mol
LogP2.84
Rot. Bonds6

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

N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide (PubChem CID 42340710) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
PubChem CID42340710
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC NameN-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1c(F)ccc(F)c1F)C2
InChIInChI=1S/C20H22F3N3O3S/c1-3-8-30(28,29)25-10-15-12(2)24-9-13-11-26(7-6-14(13)15)20(27)18-16(21)4-5-17(22)19(18)23/h4-5,9,25H,3,6-8,10-11H2,1-2H3
InChIKeyZSYHSSMUQRHMNN-UHFFFAOYSA-N
XLogP2.84
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3,6-dichloro-2-fluoro-N-((1-(propylsulfonyl)-4-(pyridine-2-yL)piperidin-4-yl)methyl)benzamide
CID 11155673
4-(4-fluorophenyl)-N-[[3-[(4-methylsulfonylpiperidin-1-yl)methyl]quinolin-8-yl]methyl]benzamide
CID 44416738
(R)-2-chloro-3,5-difluoro-N-(1-(1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)ethyl)benzamide
CID 44564634
(S)-2-chloro-3,5-difluoro-N-(1-(1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)ethyl)benzamide
CID 44564672
N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 44565248
2-fluoro-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 44565249
2-methyl-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 44565250
N-((4-(4-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44565251
3-methyl-N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)benzamide
CID 44565260
N-((1-(propylsulfonyl)-4-(pyridin-2-yl)piperidin-4-yl)methyl)-2-(trifluoromethyl)benzamide
CID 44565261
N-((4-(6-methylpyridin-2-yl)-1-(propylsulfonyl)piperidin-4-yl)methyl)benzamide
CID 44565264
N-[2,4-difluoro-3-(2-methyl-1-oxo-2,6-naphthyridin-3-yl)phenyl]propane-1-sulfonamide
CID 70696120

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The IUPAC name of N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide (CID 42340710) is N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide is CCCS(=O)(=O)NCc1c(C)ncc2c1CCN(C(=O)c1c(F)ccc(F)c1F)C2.
What is the InChIKey of N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
The InChIKey is ZSYHSSMUQRHMNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-3-8-30(28,29)25-10-15-12(2)24-9-13-11-26(7-6-14(13)15)20(27)18-16(21)4-5-17(22)19(18)23/h4-5,9,25H,3,6-8,10-11H2,1-2H3.
What are the key properties of N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide?
N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide has a molecular weight of 441.48 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-methyl-7-(2,3,6-trifluorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridin-4-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 42340710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).