2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

C22H12F8N4O2S — CID 175850295

IUPAC2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc2cc(-c3c(F)ccc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4S(N)(=O)=O)c3F)ccc2n1
InChIInChI=1S/C22H12F8N4O2S/c23-14-3-2-12(19(24)17(14)9-1-4-15-10(5-9)8-33-20(31)34-15)18-13(22(28,29)30)6-11(21(25,26)27)7-16(18)37(32,35)36/h1-8H,(H2,31,33,34)(H2,32,35,36)
InChIKeyXXNVLHUAVPAGAW-UHFFFAOYSA-N
MW548.42 g/mol
LogP5.51
Rot. Bonds3

About 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide

2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (PubChem CID 175850295) has the molecular formula C22H12F8N4O2S and a molecular weight of 548.42 g/mol. Its IUPAC name is 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
PubChem CID175850295
Molecular FormulaC22H12F8N4O2S
Molecular Weight548.42 g/mol
Exact Mass548.06
IUPAC Name2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide
SMILESNc1ncc2cc(-c3c(F)ccc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4S(N)(=O)=O)c3F)ccc2n1
InChIInChI=1S/C22H12F8N4O2S/c23-14-3-2-12(19(24)17(14)9-1-4-15-10(5-9)8-33-20(31)34-15)18-13(22(28,29)30)6-11(21(25,26)27)7-16(18)37(32,35)36/h1-8H,(H2,31,33,34)(H2,32,35,36)
InChIKeyXXNVLHUAVPAGAW-UHFFFAOYSA-N
XLogP5.51
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.42
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide (CID 175850295) is 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is Nc1ncc2cc(-c3c(F)ccc(-c4c(C(F)(F)F)cc(C(F)(F)F)cc4S(N)(=O)=O)c3F)ccc2n1.
What is the InChIKey of 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
The InChIKey is XXNVLHUAVPAGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12F8N4O2S/c23-14-3-2-12(19(24)17(14)9-1-4-15-10(5-9)8-33-20(31)34-15)18-13(22(28,29)30)6-11(21(25,26)27)7-16(18)37(32,35)36/h1-8H,(H2,31,33,34)(H2,32,35,36).
What are the key properties of 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide?
2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide has a molecular weight of 548.42 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-aminoquinazolin-6-yl)-2,4-difluorophenyl]-3,5-bis(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 175850295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).