6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one

C22H19N3O3S — CID 135515168

IUPAC6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(CNc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H19N3O3S/c1-15-24-21-12-7-16(13-20(21)22(26)25-15)14-23-17-8-10-19(11-9-17)29(27,28)18-5-3-2-4-6-18/h2-13,23H,14H2,1H3,(H,24,25,26)
InChIKeyXBUNPPGKAFQPRR-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.68
Rot. Bonds5

About 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one

6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one (PubChem CID 135515168) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
PubChem CID135515168
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Name6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(CNc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2c(=O)[nH]1
InChIInChI=1S/C22H19N3O3S/c1-15-24-21-12-7-16(13-20(21)22(26)25-15)14-23-17-8-10-19(11-9-17)29(27,28)18-5-3-2-4-6-18/h2-13,23H,14H2,1H3,(H,24,25,26)
InChIKeyXBUNPPGKAFQPRR-UHFFFAOYSA-N
XLogP3.68
TPSA91.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?
The IUPAC name of 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one (CID 135515168) is 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one.
What is the SMILES notation for 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?
The canonical SMILES for 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one is Cc1nc2ccc(CNc3ccc(S(=O)(=O)c4ccccc4)cc3)cc2c(=O)[nH]1.
What is the InChIKey of 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?
The InChIKey is XBUNPPGKAFQPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-15-24-21-12-7-16(13-20(21)22(26)25-15)14-23-17-8-10-19(11-9-17)29(27,28)18-5-3-2-4-6-18/h2-13,23H,14H2,1H3,(H,24,25,26).
What are the key properties of 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one?
6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one has a molecular weight of 405.48 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(benzenesulfonyl)anilino]methyl]-2-methyl-3H-quinazolin-4-one is sourced from PubChem (CID 135515168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).