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

C26H24F2N4O5S — CID 135197613

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H24F2N4O5S/c1-15-20-7-17(9-23(25(20)31-14-30-15)37-13-16-5-6-36-12-16)18-8-22(26(35-2)29-11-18)32-38(33,34)24-4-3-19(27)10-21(24)28/h3-4,7-11,14,16,32H,5-6,12-13H2,1-2H3
InChIKeyVOAMFTLRNNKOOY-UHFFFAOYSA-N
MW542.56 g/mol
LogP4.50
Rot. Bonds8

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

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197613) 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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197613
Molecular FormulaC26H24F2N4O5S
Molecular Weight542.56 g/mol
Exact Mass542.14
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C26H24F2N4O5S/c1-15-20-7-17(9-23(25(20)31-14-30-15)37-13-16-5-6-36-12-16)18-8-22(26(35-2)29-11-18)32-38(33,34)24-4-3-19(27)10-21(24)28/h3-4,7-11,14,16,32H,5-6,12-13H2,1-2H3
InChIKeyVOAMFTLRNNKOOY-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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197613) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OCC3CCOC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is VOAMFTLRNNKOOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N4O5S/c1-15-20-7-17(9-23(25(20)31-14-30-15)37-13-16-5-6-36-12-16)18-8-22(26(35-2)29-11-18)32-38(33,34)24-4-3-19(27)10-21(24)28/h3-4,7-11,14,16,32H,5-6,12-13H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxolan-3-ylmethoxy)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-(oxolan-3-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).