5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

C21H16ClF2N5O3S — CID 164934767

IUPAC5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cc(NS(=O)(=O)c4cc(Cl)cnc4OC)cc(F)c3F)ccc2n1
InChIInChI=1S/C21H16ClF2N5O3S/c1-25-21-27-9-12-5-11(3-4-17(12)28-21)15-7-14(8-16(23)19(15)24)29-33(30,31)18-6-13(22)10-26-20(18)32-2/h3-10,29H,1-2H3,(H,25,27,28)
InChIKeyZRUJLUVFQVEJSE-UHFFFAOYSA-N
MW491.91 g/mol
LogP4.47
Rot. Bonds6

About 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide

5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (PubChem CID 164934767) has the molecular formula C21H16ClF2N5O3S and a molecular weight of 491.91 g/mol. Its IUPAC name is 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
PubChem CID164934767
Molecular FormulaC21H16ClF2N5O3S
Molecular Weight491.91 g/mol
Exact Mass491.06
IUPAC Name5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cc(NS(=O)(=O)c4cc(Cl)cnc4OC)cc(F)c3F)ccc2n1
InChIInChI=1S/C21H16ClF2N5O3S/c1-25-21-27-9-12-5-11(3-4-17(12)28-21)15-7-14(8-16(23)19(15)24)29-33(30,31)18-6-13(22)10-26-20(18)32-2/h3-10,29H,1-2H3,(H,25,27,28)
InChIKeyZRUJLUVFQVEJSE-UHFFFAOYSA-N
XLogP4.47
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.91
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide (CID 164934767) is 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is CNc1ncc2cc(-c3cc(NS(=O)(=O)c4cc(Cl)cnc4OC)cc(F)c3F)ccc2n1.
What is the InChIKey of 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
The InChIKey is ZRUJLUVFQVEJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2N5O3S/c1-25-21-27-9-12-5-11(3-4-17(12)28-21)15-7-14(8-16(23)19(15)24)29-33(30,31)18-6-13(22)10-26-20(18)32-2/h3-10,29H,1-2H3,(H,25,27,28).
What are the key properties of 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide?
5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide has a molecular weight of 491.91 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[3,4-difluoro-5-[2-(methylamino)quinazolin-6-yl]phenyl]-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 164934767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).