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

C25H20ClN3O3S — CID 135488011

IUPAC6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
InChIKeyKTKLTHUYPCAZCE-UHFFFAOYSA-N
MW477.97 g/mol
LogP4.36
Rot. Bonds6

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

6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 135488011) has the molecular formula C25H20ClN3O3S and a molecular weight of 477.97 g/mol. Its IUPAC name is 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
PubChem CID135488011
Molecular FormulaC25H20ClN3O3S
Molecular Weight477.97 g/mol
Exact Mass477.09
IUPAC Name6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESC#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30)
InChIKeyKTKLTHUYPCAZCE-UHFFFAOYSA-N
XLogP4.36
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.97
LogP ≤ 54.36
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-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one (CID 135488011) is 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(S(=O)(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is KTKLTHUYPCAZCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O3S/c1-3-14-29(16-18-8-13-23-21(15-18)25(30)28-17(2)27-23)19-9-11-20(12-10-19)33(31,32)24-7-5-4-6-22(24)26/h1,4-13,15H,14,16H2,2H3,(H,27,28,30).
What are the key properties of 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one?
6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 477.97 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(2-chlorophenyl)sulfonyl-N-prop-2-ynylanilino]methyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135488011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).