4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline

C22H17ClN2O2S — CID 46934532

IUPAC4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline
SMILESCc1ccc(-c2nc(S(=O)(=O)Cc3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-15-7-9-17(10-8-15)21-24-20-12-11-18(23)13-19(20)22(25-21)28(26,27)14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyDXDIYANURWGCFA-UHFFFAOYSA-N
MW408.91 g/mol
LogP5.23
Rot. Bonds4

About 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline

4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline (PubChem CID 46934532) has the molecular formula C22H17ClN2O2S and a molecular weight of 408.91 g/mol. Its IUPAC name is 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline.

Molecular Properties

Compound Name4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline
PubChem CID46934532
Molecular FormulaC22H17ClN2O2S
Molecular Weight408.91 g/mol
Exact Mass408.07
IUPAC Name4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline
SMILESCc1ccc(-c2nc(S(=O)(=O)Cc3ccccc3)c3cc(Cl)ccc3n2)cc1
InChIInChI=1S/C22H17ClN2O2S/c1-15-7-9-17(10-8-15)21-24-20-12-11-18(23)13-19(20)22(25-21)28(26,27)14-16-5-3-2-4-6-16/h2-13H,14H2,1H3
InChIKeyDXDIYANURWGCFA-UHFFFAOYSA-N
XLogP5.23
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.91
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline?
The IUPAC name of 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline (CID 46934532) is 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline.
What is the SMILES notation for 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline?
The canonical SMILES for 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline is Cc1ccc(-c2nc(S(=O)(=O)Cc3ccccc3)c3cc(Cl)ccc3n2)cc1.
What is the InChIKey of 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline?
The InChIKey is DXDIYANURWGCFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN2O2S/c1-15-7-9-17(10-8-15)21-24-20-12-11-18(23)13-19(20)22(25-21)28(26,27)14-16-5-3-2-4-6-16/h2-13H,14H2,1H3.
What are the key properties of 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline?
4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline has a molecular weight of 408.91 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-6-chloro-2-(4-methylphenyl)quinazoline is sourced from PubChem (CID 46934532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).