3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione

C16H13ClN2O6S — CID 18971499

IUPAC3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC
InChIInChI=1S/C16H13ClN2O6S/c1-24-13-7-11-12(8-14(13)25-2)18-16(21)19(15(11)20)26(22,23)10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H,18,21)
InChIKeyNSRPDVZNBVFFOF-UHFFFAOYSA-N
MW396.81 g/mol
LogP1.60
Rot. Bonds4

About 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione

3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione (PubChem CID 18971499) has the molecular formula C16H13ClN2O6S and a molecular weight of 396.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione
PubChem CID18971499
Molecular FormulaC16H13ClN2O6S
Molecular Weight396.81 g/mol
Exact Mass396.02
IUPAC Name3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione
SMILESCOc1cc2[nH]c(=O)n(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC
InChIInChI=1S/C16H13ClN2O6S/c1-24-13-7-11-12(8-14(13)25-2)18-16(21)19(15(11)20)26(22,23)10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H,18,21)
InChIKeyNSRPDVZNBVFFOF-UHFFFAOYSA-N
XLogP1.60
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.81
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione (CID 18971499) is 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione is COc1cc2[nH]c(=O)n(S(=O)(=O)c3ccc(Cl)cc3)c(=O)c2cc1OC.
What is the InChIKey of 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione?
The InChIKey is NSRPDVZNBVFFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O6S/c1-24-13-7-11-12(8-14(13)25-2)18-16(21)19(15(11)20)26(22,23)10-5-3-9(17)4-6-10/h3-8H,1-2H3,(H,18,21).
What are the key properties of 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione?
3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione has a molecular weight of 396.81 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 18971499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).