3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide

C19H17N5O3S — CID 155545319

IUPAC3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIInChI=1S/C19H17N5O3S/c20-28(25,26)15-7-3-5-13(11-15)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-14-6-4-10-27-14/h1-11H,12H2,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyZJWMJOBCFRELRJ-UHFFFAOYSA-N
MW395.44 g/mol
LogP3.23
Rot. Bonds6

About 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide

3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide (PubChem CID 155545319) has the molecular formula C19H17N5O3S and a molecular weight of 395.44 g/mol. Its IUPAC name is 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide
PubChem CID155545319
Molecular FormulaC19H17N5O3S
Molecular Weight395.44 g/mol
Exact Mass395.11
IUPAC Name3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1
InChIInChI=1S/C19H17N5O3S/c20-28(25,26)15-7-3-5-13(11-15)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-14-6-4-10-27-14/h1-11H,12H2,(H2,20,25,26)(H2,21,22,23,24)
InChIKeyZJWMJOBCFRELRJ-UHFFFAOYSA-N
XLogP3.23
TPSA123.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'melamine_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide (CID 155545319) is 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nc(NCc3ccco3)c3ccccc3n2)c1.
What is the InChIKey of 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide?
The InChIKey is ZJWMJOBCFRELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3S/c20-28(25,26)15-7-3-5-13(11-15)22-19-23-17-9-2-1-8-16(17)18(24-19)21-12-14-6-4-10-27-14/h1-11H,12H2,(H2,20,25,26)(H2,21,22,23,24).
What are the key properties of 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide?
3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide has a molecular weight of 395.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-2-ylmethylamino)quinazolin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155545319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).