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

C28H28F2N4O5S — CID 135197614

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H28F2N4O5S/c1-16-21-9-17(11-24(26(21)33-15-32-16)39-20-7-8-38-28(2,3)13-20)18-10-23(27(37-4)31-14-18)34-40(35,36)25-6-5-19(29)12-22(25)30/h5-6,9-12,14-15,20,34H,7-8,13H2,1-4H3
InChIKeyLHWJYPWCWCUOCY-UHFFFAOYSA-N
MW570.62 g/mol
LogP5.42
Rot. Bonds7

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

N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 135197614) has the molecular formula C28H28F2N4O5S and a molecular weight of 570.62 g/mol. Its IUPAC name is N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID135197614
Molecular FormulaC28H28F2N4O5S
Molecular Weight570.62 g/mol
Exact Mass570.17
IUPAC NameN-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H28F2N4O5S/c1-16-21-9-17(11-24(26(21)33-15-32-16)39-20-7-8-38-28(2,3)13-20)18-10-23(27(37-4)31-14-18)34-40(35,36)25-6-5-19(29)12-22(25)30/h5-6,9-12,14-15,20,34H,7-8,13H2,1-4H3
InChIKeyLHWJYPWCWCUOCY-UHFFFAOYSA-N
XLogP5.42
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.62
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 135197614) is N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2cc(OC3CCOC(C)(C)C3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is LHWJYPWCWCUOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O5S/c1-16-21-9-17(11-24(26(21)33-15-32-16)39-20-7-8-38-28(2,3)13-20)18-10-23(27(37-4)31-14-18)34-40(35,36)25-6-5-19(29)12-22(25)30/h5-6,9-12,14-15,20,34H,7-8,13H2,1-4H3.
What are the key properties of N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 570.62 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[8-(2,2-dimethyloxan-4-yl)oxy-4-methylquinazolin-6-yl]-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 135197614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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