2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

C26H24F2N4O5S — CID 135197617

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3(C)COC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H24F2N4O5S/c1-15-19-6-16(8-22(24(19)31-14-30-15)37-13-26(2)11-36-12-26)17-7-21(25(35-3)29-10-17)32-38(33,34)23-5-4-18(27)9-20(23)28/h4-10,14,32H,11-13H2,1-3H3
InChIKeyCPUXOJVJEJZOSP-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.50
Rot. Bonds8

About 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197617) has the molecular formula C26H24F2N4O5S and a molecular weight of 542.56 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197617
Molecular FormulaC26H24F2N4O5S
Molecular Weight542.56 g/mol
Exact Mass542.14
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3(C)COC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H24F2N4O5S/c1-15-19-6-16(8-22(24(19)31-14-30-15)37-13-26(2)11-36-12-26)17-7-21(25(35-3)29-10-17)32-38(33,34)23-5-4-18(27)9-20(23)28/h4-10,14,32H,11-13H2,1-3H3
InChIKeyCPUXOJVJEJZOSP-UHFFFAOYSA-N
XLogP4.50
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197617) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OCC3(C)COC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is CPUXOJVJEJZOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O5S/c1-15-19-6-16(8-22(24(19)31-14-30-15)37-13-26(2)11-36-12-26)17-7-21(25(35-3)29-10-17)32-38(33,34)23-5-4-18(27)9-20(23)28/h4-10,14,32H,11-13H2,1-3H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 542.56 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-[(3-methyloxetan-3-yl)methoxy]quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).