6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one

C25H21N3O3S — CID 135455959

IUPAC6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
InChIKeyGOQIUYAAAGKJRE-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.70
Rot. Bonds6

About 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one

6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 135455959) has the molecular formula C25H21N3O3S and a molecular weight of 443.53 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
PubChem CID135455959
Molecular FormulaC25H21N3O3S
Molecular Weight443.53 g/mol
Exact Mass443.13
IUPAC Name6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29)
InChIKeyGOQIUYAAAGKJRE-UHFFFAOYSA-N
XLogP3.70
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
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 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one (CID 135455959) is 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is GOQIUYAAAGKJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S/c1-3-15-28(17-19-9-14-24-23(16-19)25(29)27-18(2)26-24)20-10-12-22(13-11-20)32(30,31)21-7-5-4-6-8-21/h1,4-14,16H,15,17H2,2H3,(H,26,27,29).
What are the key properties of 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 443.53 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfonyl)-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135455959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).