N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide

C16H13BrN4O2S — CID 5329094

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C16H13BrN4O2S/c1-2-24(22,23)21-13-6-7-15-14(9-13)16(19-10-18-15)20-12-5-3-4-11(17)8-12/h2-10,21H,1H2,(H,18,19,20)
InChIKeyXDSBIBMMFWAPMJ-UHFFFAOYSA-N
MW405.28 g/mol
LogP4.02
Rot. Bonds5

About N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide

N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide (PubChem CID 5329094) has the molecular formula C16H13BrN4O2S and a molecular weight of 405.28 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide
PubChem CID5329094
Molecular FormulaC16H13BrN4O2S
Molecular Weight405.28 g/mol
Exact Mass403.99
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide
SMILESC=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C16H13BrN4O2S/c1-2-24(22,23)21-13-6-7-15-14(9-13)16(19-10-18-15)20-12-5-3-4-11(17)8-12/h2-10,21H,1H2,(H,18,19,20)
InChIKeyXDSBIBMMFWAPMJ-UHFFFAOYSA-N
XLogP4.02
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.28
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide 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 N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide (CID 5329094) is N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide is C=CS(=O)(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide?
The InChIKey is XDSBIBMMFWAPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O2S/c1-2-24(22,23)21-13-6-7-15-14(9-13)16(19-10-18-15)20-12-5-3-4-11(17)8-12/h2-10,21H,1H2,(H,18,19,20).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide has a molecular weight of 405.28 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]ethenesulfonamide is sourced from PubChem (CID 5329094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).