4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide

C29H27N5O5S — CID 44532273

IUPAC4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1cc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C29H27N5O5S/c1-37-26-16-24-25(17-27(26)38-2)33-29(31-18-19-8-14-23(15-9-19)40(30,35)36)34-28(24)32-20-10-12-22(13-11-20)39-21-6-4-3-5-7-21/h3-17H,18H2,1-2H3,(H2,30,35,36)(H2,31,32,33,34)
InChIKeyZECFEOSQXVAFOC-UHFFFAOYSA-N
MW557.63 g/mol
LogP5.44
Rot. Bonds10

About 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide

4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide (PubChem CID 44532273) has the molecular formula C29H27N5O5S and a molecular weight of 557.63 g/mol. Its IUPAC name is 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide
PubChem CID44532273
Molecular FormulaC29H27N5O5S
Molecular Weight557.63 g/mol
Exact Mass557.17
IUPAC Name4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide
SMILESCOc1cc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIInChI=1S/C29H27N5O5S/c1-37-26-16-24-25(17-27(26)38-2)33-29(31-18-19-8-14-23(15-9-19)40(30,35)36)34-28(24)32-20-10-12-22(13-11-20)39-21-6-4-3-5-7-21/h3-17H,18H2,1-2H3,(H2,30,35,36)(H2,31,32,33,34)
InChIKeyZECFEOSQXVAFOC-UHFFFAOYSA-N
XLogP5.44
TPSA137.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.63
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide (CID 44532273) is 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide is COc1cc2nc(NCc3ccc(S(N)(=O)=O)cc3)nc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC.
What is the InChIKey of 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide?
The InChIKey is ZECFEOSQXVAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S/c1-37-26-16-24-25(17-27(26)38-2)33-29(31-18-19-8-14-23(15-9-19)40(30,35)36)34-28(24)32-20-10-12-22(13-11-20)39-21-6-4-3-5-7-21/h3-17H,18H2,1-2H3,(H2,30,35,36)(H2,31,32,33,34).
What are the key properties of 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide?
4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide has a molecular weight of 557.63 g/mol, XLogP of 5.44, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[6,7-dimethoxy-4-(4-phenoxyanilino)quinazolin-2-yl]amino]methyl]benzenesulfonamide is sourced from PubChem (CID 44532273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).