N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C22H16F4N4O4S — CID 135197573

IUPACN-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC(F)F)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H16F4N4O4S/c1-11-15-5-12(7-18(34-22(25)26)20(15)29-10-28-11)13-6-17(21(33-2)27-9-13)30-35(31,32)19-4-3-14(23)8-16(19)24/h3-10,22,30H,1-2H3
InChIKeyUYOIRNOXDKRDHY-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.69
Rot. Bonds7

About N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197573) has the molecular formula C22H16F4N4O4S and a molecular weight of 508.45 g/mol. Its IUPAC name is N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197573
Molecular FormulaC22H16F4N4O4S
Molecular Weight508.45 g/mol
Exact Mass508.08
IUPAC NameN-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC(F)F)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H16F4N4O4S/c1-11-15-5-12(7-18(34-22(25)26)20(15)29-10-28-11)13-6-17(21(33-2)27-9-13)30-35(31,32)19-4-3-14(23)8-16(19)24/h3-10,22,30H,1-2H3
InChIKeyUYOIRNOXDKRDHY-UHFFFAOYSA-N
XLogP4.69
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197573) is N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC(F)F)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is UYOIRNOXDKRDHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O4S/c1-11-15-5-12(7-18(34-22(25)26)20(15)29-10-28-11)13-6-17(21(33-2)27-9-13)30-35(31,32)19-4-3-14(23)8-16(19)24/h3-10,22,30H,1-2H3.
What are the key properties of N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 508.45 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-(difluoromethoxy)-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).