3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione

C21H15ClN2O5S — CID 22442382

IUPAC3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(OCc3ccccc3)ccc2c(=O)n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O5S/c22-15-6-9-17(10-7-15)30(27,28)24-20(25)18-11-8-16(12-19(18)23-21(24)26)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)
InChIKeyVQYUPKGKIUTFGU-UHFFFAOYSA-N
MW442.88 g/mol
LogP3.16
Rot. Bonds5

About 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione

3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione (PubChem CID 22442382) has the molecular formula C21H15ClN2O5S and a molecular weight of 442.88 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione
PubChem CID22442382
Molecular FormulaC21H15ClN2O5S
Molecular Weight442.88 g/mol
Exact Mass442.04
IUPAC Name3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cc(OCc3ccccc3)ccc2c(=O)n1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H15ClN2O5S/c22-15-6-9-17(10-7-15)30(27,28)24-20(25)18-11-8-16(12-19(18)23-21(24)26)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26)
InChIKeyVQYUPKGKIUTFGU-UHFFFAOYSA-N
XLogP3.16
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.88
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione (CID 22442382) is 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione is O=c1[nH]c2cc(OCc3ccccc3)ccc2c(=O)n1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione?
The InChIKey is VQYUPKGKIUTFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O5S/c22-15-6-9-17(10-7-15)30(27,28)24-20(25)18-11-8-16(12-19(18)23-21(24)26)29-13-14-4-2-1-3-5-14/h1-12H,13H2,(H,23,26).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione?
3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione has a molecular weight of 442.88 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-7-phenylmethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 22442382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).