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

C27H26F2N4O5S — CID 135197611

IUPAC2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H26F2N4O5S/c1-16-21-9-18(11-24(26(21)32-15-31-16)38-14-17-5-7-37-8-6-17)19-10-23(27(36-2)30-13-19)33-39(34,35)25-4-3-20(28)12-22(25)29/h3-4,9-13,15,17,33H,5-8,14H2,1-2H3
InChIKeyPVSWNNSQKWFCQR-UHFFFAOYSA-N
MW556.59 g/mol
LogP4.89
Rot. Bonds8

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

2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 135197611) has the molecular formula C27H26F2N4O5S and a molecular weight of 556.59 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID135197611
Molecular FormulaC27H26F2N4O5S
Molecular Weight556.59 g/mol
Exact Mass556.16
IUPAC Name2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2cc(OCC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C27H26F2N4O5S/c1-16-21-9-18(11-24(26(21)32-15-31-16)38-14-17-5-7-37-8-6-17)19-10-23(27(36-2)30-13-19)33-39(34,35)25-4-3-20(28)12-22(25)29/h3-4,9-13,15,17,33H,5-8,14H2,1-2H3
InChIKeyPVSWNNSQKWFCQR-UHFFFAOYSA-N
XLogP4.89
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.59
LogP ≤ 54.89
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-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 135197611) is 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2cc(OCC3CCOCC3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is PVSWNNSQKWFCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O5S/c1-16-21-9-18(11-24(26(21)32-15-31-16)38-14-17-5-7-37-8-6-17)19-10-23(27(36-2)30-13-19)33-39(34,35)25-4-3-20(28)12-22(25)29/h3-4,9-13,15,17,33H,5-8,14H2,1-2H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-methyl-8-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 556.59 g/mol, XLogP of 4.89, 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-(oxan-4-ylmethoxy)quinazolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 135197611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).