5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide

C22H17ClF3N5O3S — CID 164934596

IUPAC5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3C(F)(F)F)ccc2n1
InChIInChI=1S/C22H17ClF3N5O3S/c1-27-21-29-10-13-8-12(6-7-16(13)30-21)15-4-3-5-17(19(15)22(24,25)26)31-35(32,33)18-9-14(23)11-28-20(18)34-2/h3-11,31H,1-2H3,(H,27,29,30)
InChIKeyMGLXTGHVERCWAN-UHFFFAOYSA-N
MW523.92 g/mol
LogP5.22
Rot. Bonds6

About 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide

5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide (PubChem CID 164934596) has the molecular formula C22H17ClF3N5O3S and a molecular weight of 523.92 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
PubChem CID164934596
Molecular FormulaC22H17ClF3N5O3S
Molecular Weight523.92 g/mol
Exact Mass523.07
IUPAC Name5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide
SMILESCNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3C(F)(F)F)ccc2n1
InChIInChI=1S/C22H17ClF3N5O3S/c1-27-21-29-10-13-8-12(6-7-16(13)30-21)15-4-3-5-17(19(15)22(24,25)26)31-35(32,33)18-9-14(23)11-28-20(18)34-2/h3-11,31H,1-2H3,(H,27,29,30)
InChIKeyMGLXTGHVERCWAN-UHFFFAOYSA-N
XLogP5.22
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.92
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
The IUPAC name of 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide (CID 164934596) is 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
The canonical SMILES for 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide is CNc1ncc2cc(-c3cccc(NS(=O)(=O)c4cc(Cl)cnc4OC)c3C(F)(F)F)ccc2n1.
What is the InChIKey of 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
The InChIKey is MGLXTGHVERCWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N5O3S/c1-27-21-29-10-13-8-12(6-7-16(13)30-21)15-4-3-5-17(19(15)22(24,25)26)31-35(32,33)18-9-14(23)11-28-20(18)34-2/h3-11,31H,1-2H3,(H,27,29,30).
What are the key properties of 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide?
5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide has a molecular weight of 523.92 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[3-[2-(methylamino)quinazolin-6-yl]-2-(trifluoromethyl)phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 164934596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).