5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide

C21H16ClF2N5O4S2 — CID 170437495

IUPAC5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(C)c3nc(SC)ncc3c2=O)c1F
InChIInChI=1S/C21H16ClF2N5O4S2/c1-10-9-29(20(30)12-8-26-21(34-3)27-17(10)12)18-13(23)4-5-14(16(18)24)28-35(31,32)15-6-11(22)7-25-19(15)33-2/h4-9,28H,1-3H3
InChIKeyQQUOIFVIFCWPSM-UHFFFAOYSA-N
MW539.97 g/mol
LogP3.95
Rot. Bonds6

About 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 170437495) has the molecular formula C21H16ClF2N5O4S2 and a molecular weight of 539.97 g/mol. Its IUPAC name is 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID170437495
Molecular FormulaC21H16ClF2N5O4S2
Molecular Weight539.97 g/mol
Exact Mass539.03
IUPAC Name5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCOc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(C)c3nc(SC)ncc3c2=O)c1F
InChIInChI=1S/C21H16ClF2N5O4S2/c1-10-9-29(20(30)12-8-26-21(34-3)27-17(10)12)18-13(23)4-5-14(16(18)24)28-35(31,32)15-6-11(22)7-25-19(15)33-2/h4-9,28H,1-3H3
InChIKeyQQUOIFVIFCWPSM-UHFFFAOYSA-N
XLogP3.95
TPSA116.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.97
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide (CID 170437495) is 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide is COc1ncc(Cl)cc1S(=O)(=O)Nc1ccc(F)c(-n2cc(C)c3nc(SC)ncc3c2=O)c1F.
What is the InChIKey of 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is QQUOIFVIFCWPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O4S2/c1-10-9-29(20(30)12-8-26-21(34-3)27-17(10)12)18-13(23)4-5-14(16(18)24)28-35(31,32)15-6-11(22)7-25-19(15)33-2/h4-9,28H,1-3H3.
What are the key properties of 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 539.97 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2,4-difluoro-3-(8-methyl-2-methylsulfanyl-5-oxopyrido[4,3-d]pyrimidin-6-yl)phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 170437495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).