7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline

C20H18Cl2N4O2S — CID 118010329

IUPAC7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-29(27,28)26-9-7-25(8-10-26)20-17-11-16(14-3-5-15(21)6-4-14)18(22)12-19(17)23-13-24-20/h2-6,11-13H,1,7-10H2
InChIKeyVUXXXBJEMCUMER-UHFFFAOYSA-N
MW449.36 g/mol
LogP4.20
Rot. Bonds4

About 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline

7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline (PubChem CID 118010329) has the molecular formula C20H18Cl2N4O2S and a molecular weight of 449.36 g/mol. Its IUPAC name is 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline.

Molecular Properties

Compound Name7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline
PubChem CID118010329
Molecular FormulaC20H18Cl2N4O2S
Molecular Weight449.36 g/mol
Exact Mass448.05
IUPAC Name7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline
SMILESC=CS(=O)(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C20H18Cl2N4O2S/c1-2-29(27,28)26-9-7-25(8-10-26)20-17-11-16(14-3-5-15(21)6-4-14)18(22)12-19(17)23-13-24-20/h2-6,11-13H,1,7-10H2
InChIKeyVUXXXBJEMCUMER-UHFFFAOYSA-N
XLogP4.20
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.36
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline?
The IUPAC name of 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline (CID 118010329) is 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline.
What is the SMILES notation for 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline?
The canonical SMILES for 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline is C=CS(=O)(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline?
The InChIKey is VUXXXBJEMCUMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O2S/c1-2-29(27,28)26-9-7-25(8-10-26)20-17-11-16(14-3-5-15(21)6-4-14)18(22)12-19(17)23-13-24-20/h2-6,11-13H,1,7-10H2.
What are the key properties of 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline?
7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline has a molecular weight of 449.36 g/mol, XLogP of 4.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-6-(4-chlorophenyl)-4-(4-ethenylsulfonylpiperazin-1-yl)quinazoline is sourced from PubChem (CID 118010329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).