4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide

C31H26BrN9O6S2 — CID 157101176

IUPAC4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide
SMILESCOc1cc(Br)cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12.COc1cc(C#N)cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C16H13N5O3S.C15H13BrN4O3S/c1-24-14-7-10(8-17)6-11-9-19-16(21-15(11)14)20-12-2-4-13(5-3-12)25(18,22)23;1-23-13-7-10(16)6-9-8-18-15(20-14(9)13)19-11-2-4-12(5-3-11)24(17,21)22/h2-7,9H,1H3,(H2,18,22,23)(H,19,20,21);2-8H,1H3,(H2,17,21,22)(H,18,19,20)
InChIKeyAFTWYTMBEUIWFH-UHFFFAOYSA-N
MW764.64 g/mol
LogP4.69
Rot. Bonds8

About 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide

4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide (PubChem CID 157101176) has the molecular formula C31H26BrN9O6S2 and a molecular weight of 764.64 g/mol. Its IUPAC name is 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide
PubChem CID157101176
Molecular FormulaC31H26BrN9O6S2
Molecular Weight764.64 g/mol
Exact Mass763.06
IUPAC Name4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide
SMILESCOc1cc(Br)cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12.COc1cc(C#N)cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12
InChIInChI=1S/C16H13N5O3S.C15H13BrN4O3S/c1-24-14-7-10(8-17)6-11-9-19-16(21-15(11)14)20-12-2-4-13(5-3-12)25(18,22)23;1-23-13-7-10(16)6-9-8-18-15(20-14(9)13)19-11-2-4-12(5-3-11)24(17,21)22/h2-7,9H,1H3,(H2,18,22,23)(H,19,20,21);2-8H,1H3,(H2,17,21,22)(H,18,19,20)
InChIKeyAFTWYTMBEUIWFH-UHFFFAOYSA-N
XLogP4.69
TPSA238.19 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.64
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide?
The IUPAC name of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide (CID 157101176) is 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide.
What is the SMILES notation for 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide?
The canonical SMILES for 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide is COc1cc(Br)cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12.COc1cc(C#N)cc2cnc(Nc3ccc(S(N)(=O)=O)cc3)nc12.
What is the InChIKey of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide?
The InChIKey is AFTWYTMBEUIWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O3S.C15H13BrN4O3S/c1-24-14-7-10(8-17)6-11-9-19-16(21-15(11)14)20-12-2-4-13(5-3-12)25(18,22)23;1-23-13-7-10(16)6-9-8-18-15(20-14(9)13)19-11-2-4-12(5-3-11)24(17,21)22/h2-7,9H,1H3,(H2,18,22,23)(H,19,20,21);2-8H,1H3,(H2,17,21,22)(H,18,19,20).
What are the key properties of 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide?
4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide has a molecular weight of 764.64 g/mol, XLogP of 4.69, 8 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide;4-[(6-cyano-8-methoxyquinazolin-2-yl)amino]benzenesulfonamide is sourced from PubChem (CID 157101176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).