3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide

C19H14ClF3N2O4S — CID 166526365

IUPAC3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN([C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClF3N2O4S/c1-25(30(27,28)9-2-3-13(21)12(20)4-9)17-8-29-7-16-18(17)10-5-14(22)15(23)6-11(10)19(26)24-16/h2-6,17H,7-8H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyQHUBOTQYDCXGMO-QGZVFWFLSA-N
MW458.85 g/mol
LogP3.49
Rot. Bonds3

About 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide

3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 166526365) has the molecular formula C19H14ClF3N2O4S and a molecular weight of 458.85 g/mol. Its IUPAC name is 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID166526365
Molecular FormulaC19H14ClF3N2O4S
Molecular Weight458.85 g/mol
Exact Mass458.03
IUPAC Name3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN([C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21)S(=O)(=O)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H14ClF3N2O4S/c1-25(30(27,28)9-2-3-13(21)12(20)4-9)17-8-29-7-16-18(17)10-5-14(22)15(23)6-11(10)19(26)24-16/h2-6,17H,7-8H2,1H3,(H,24,26)/t17-/m1/s1
InChIKeyQHUBOTQYDCXGMO-QGZVFWFLSA-N
XLogP3.49
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide with MolForge

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Related Compounds

5-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 166526835
3-bromo-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-4-fluoro-N-methylbenzamide
CID 166526199
4-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-6-fluoro-N-methyl-1H-indole-2-carboxamide
CID 166526738
(2S)-2-amino-2-(3-chlorophenyl)-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methylacetamide
CID 166526602
2-amino-2-(3-chlorophenyl)-N-(8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl)-N-methylacetamide
CID 166526576
1-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-3-(4-fluoro-3-methylphenyl)-1-methylurea
CID 156504518
3-(3-chloro-4-methoxyphenyl)-1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methylurea
CID 156504337
1-(3-chloro-4-fluorophenyl)-3-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]urea
CID 156504557
(4R)-4-amino-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-hydroxy-N-methylbutanamide
CID 175362634
7-chloro-N-[(1R)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-N-methyl-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 166526707
1-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-1-methyl-3-(3,4,5-trifluorophenyl)urea
CID 156504685
N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-(4-fluorophenoxy)-N-methylbenzamide
CID 166525975

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide (CID 166526365) is 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide is CN([C@@H]1COCc2[nH]c(=O)c3cc(F)c(F)cc3c21)S(=O)(=O)c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is QHUBOTQYDCXGMO-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H14ClF3N2O4S/c1-25(30(27,28)9-2-3-13(21)12(20)4-9)17-8-29-7-16-18(17)10-5-14(22)15(23)6-11(10)19(26)24-16/h2-6,17H,7-8H2,1H3,(H,24,26)/t17-/m1/s1.
What are the key properties of 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide?
3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 458.85 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(1S)-8,9-difluoro-6-oxo-1,2,4,5-tetrahydropyrano[3,4-c]isoquinolin-1-yl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 166526365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).