2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide

C22H15Cl2N3O6S — CID 70101579

IUPAC2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1ccc(O)cc1
InChIInChI=1S/C22H15Cl2N3O6S/c23-13-1-8-17(9-2-13)34(32,33)27-21(30)18-10-3-14(24)11-19(18)26(22(27)31)12-20(29)25-15-4-6-16(28)7-5-15/h1-11,28H,12H2,(H,25,29)
InChIKeyGOKPQTQVDVZINL-UHFFFAOYSA-N
MW520.35 g/mol
LogP3.05
Rot. Bonds5

About 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide

2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 70101579) has the molecular formula C22H15Cl2N3O6S and a molecular weight of 520.35 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID70101579
Molecular FormulaC22H15Cl2N3O6S
Molecular Weight520.35 g/mol
Exact Mass519.01
IUPAC Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1ccc(O)cc1
InChIInChI=1S/C22H15Cl2N3O6S/c23-13-1-8-17(9-2-13)34(32,33)27-21(30)18-10-3-14(24)11-19(18)26(22(27)31)12-20(29)25-15-4-6-16(28)7-5-15/h1-11,28H,12H2,(H,25,29)
InChIKeyGOKPQTQVDVZINL-UHFFFAOYSA-N
XLogP3.05
TPSA127.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide (CID 70101579) is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide is O=C(Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21)Nc1ccc(O)cc1.
What is the InChIKey of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is GOKPQTQVDVZINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O6S/c23-13-1-8-17(9-2-13)34(32,33)27-21(30)18-10-3-14(24)11-19(18)26(22(27)31)12-20(29)25-15-4-6-16(28)7-5-15/h1-11,28H,12H2,(H,25,29).
What are the key properties of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide?
2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 520.35 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 70101579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).