5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C21H17ClFN5O3S — CID 163369099

IUPAC5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cc(F)cc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3)ccc2n1
InChIInChI=1S/C21H17ClFN5O3S/c1-24-21-26-10-14-5-12(3-4-18(14)27-21)13-6-16(23)9-17(7-13)28-32(29,30)19-8-15(22)11-25-20(19)31-2/h3-11,28H,1-2H3,(H,24,26,27)
InChIKeyKZEFZVCPVWLQFB-UHFFFAOYSA-N
MW473.92 g/mol
LogP4.34
Rot. Bonds6

About 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 163369099) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID163369099
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cc(F)cc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3)ccc2n1
InChIInChI=1S/C21H17ClFN5O3S/c1-24-21-26-10-14-5-12(3-4-18(14)27-21)13-6-16(23)9-17(7-13)28-32(29,30)19-8-15(22)11-25-20(19)31-2/h3-11,28H,1-2H3,(H,24,26,27)
InChIKeyKZEFZVCPVWLQFB-UHFFFAOYSA-N
XLogP4.34
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 163369099) is 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is CNc1ncc2cc(-c3cc(F)cc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3)ccc2n1.
What is the InChIKey of 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is KZEFZVCPVWLQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-24-21-26-10-14-5-12(3-4-18(14)27-21)13-6-16(23)9-17(7-13)28-32(29,30)19-8-15(22)11-25-20(19)31-2/h3-11,28H,1-2H3,(H,24,26,27).
What are the key properties of 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 473.92 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3-fluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 163369099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).