5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one

C22H18N2O3S2 — CID 135517445

IUPAC5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H18N2O3S2/c1-14-8-13-19-20(22(25)24-15(2)23-19)21(14)28-16-9-11-18(12-10-16)29(26,27)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,24,25)
InChIKeyKYXGMQCZCITEBX-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.52
Rot. Bonds4

About 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one

5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one (PubChem CID 135517445) has the molecular formula C22H18N2O3S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one.

Molecular Properties

Compound Name5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one
PubChem CID135517445
Molecular FormulaC22H18N2O3S2
Molecular Weight422.53 g/mol
Exact Mass422.08
IUPAC Name5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one
SMILESCc1nc2ccc(C)c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c(=O)[nH]1
InChIInChI=1S/C22H18N2O3S2/c1-14-8-13-19-20(22(25)24-15(2)23-19)21(14)28-16-9-11-18(12-10-16)29(26,27)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,24,25)
InChIKeyKYXGMQCZCITEBX-UHFFFAOYSA-N
XLogP4.52
TPSA79.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one?
The IUPAC name of 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one (CID 135517445) is 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one.
What is the SMILES notation for 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one?
The canonical SMILES for 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one is Cc1nc2ccc(C)c(Sc3ccc(S(=O)(=O)c4ccccc4)cc3)c2c(=O)[nH]1.
What is the InChIKey of 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one?
The InChIKey is KYXGMQCZCITEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S2/c1-14-8-13-19-20(22(25)24-15(2)23-19)21(14)28-16-9-11-18(12-10-16)29(26,27)17-6-4-3-5-7-17/h3-13H,1-2H3,(H,23,24,25).
What are the key properties of 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one?
5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one has a molecular weight of 422.53 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(benzenesulfonyl)phenyl]sulfanyl-2,6-dimethyl-3H-quinazolin-4-one is sourced from PubChem (CID 135517445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).