4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide

C19H18N4O3S — CID 135476205

IUPAC4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-3-10-23(15-5-7-16(8-6-15)27(20,25)26)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H2,20,25,26)(H,21,22,24)
InChIKeyTVHGUFSMDQRRLE-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.52
Rot. Bonds5

About 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide

4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide (PubChem CID 135476205) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide.

Molecular Properties

Compound Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide
PubChem CID135476205
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Name4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C19H18N4O3S/c1-3-10-23(15-5-7-16(8-6-15)27(20,25)26)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H2,20,25,26)(H,21,22,24)
InChIKeyTVHGUFSMDQRRLE-UHFFFAOYSA-N
XLogP1.52
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide?
The IUPAC name of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide (CID 135476205) is 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide.
What is the SMILES notation for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide?
The canonical SMILES for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide?
The InChIKey is TVHGUFSMDQRRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-3-10-23(15-5-7-16(8-6-15)27(20,25)26)12-14-4-9-18-17(11-14)19(24)22-13(2)21-18/h1,4-9,11H,10,12H2,2H3,(H2,20,25,26)(H,21,22,24).
What are the key properties of 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide?
4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide has a molecular weight of 382.45 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzenesulfonamide is sourced from PubChem (CID 135476205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).