2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one

C16H14N2O3S — CID 135456889

IUPAC2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14N2O3S/c1-11-6-8-12(9-7-11)22(20,21)10-15-17-14-5-3-2-4-13(14)16(19)18-15/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyLAULVAUIIIFTGW-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.21
Rot. Bonds3

About 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one

2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one (PubChem CID 135456889) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one
PubChem CID135456889
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one
SMILESCc1ccc(S(=O)(=O)Cc2nc3ccccc3c(=O)[nH]2)cc1
InChIInChI=1S/C16H14N2O3S/c1-11-6-8-12(9-7-11)22(20,21)10-15-17-14-5-3-2-4-13(14)16(19)18-15/h2-9H,10H2,1H3,(H,17,18,19)
InChIKeyLAULVAUIIIFTGW-UHFFFAOYSA-N
XLogP2.21
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one (CID 135456889) is 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one is Cc1ccc(S(=O)(=O)Cc2nc3ccccc3c(=O)[nH]2)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one?
The InChIKey is LAULVAUIIIFTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-11-6-8-12(9-7-11)22(20,21)10-15-17-14-5-3-2-4-13(14)16(19)18-15/h2-9H,10H2,1H3,(H,17,18,19).
What are the key properties of 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one?
2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one has a molecular weight of 314.37 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonylmethyl]-3H-quinazolin-4-one is sourced from PubChem (CID 135456889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).