2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid

C22H15Cl2N3O7S — CID 70139103

IUPAC2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid
SMILESO=C(O)C(Nc1ccc(O)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C22H15Cl2N3O7S/c23-12-1-8-16(9-2-12)35(33,34)27-20(29)17-10-3-13(24)11-18(17)26(22(27)32)19(21(30)31)25-14-4-6-15(28)7-5-14/h1-11,19,25,28H,(H,30,31)
InChIKeyPKVLHGQYPDXQBZ-UHFFFAOYSA-N
MW536.35 g/mol
LogP3.11
Rot. Bonds6

About 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid

2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid (PubChem CID 70139103) has the molecular formula C22H15Cl2N3O7S and a molecular weight of 536.35 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid.

Molecular Properties

Compound Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid
PubChem CID70139103
Molecular FormulaC22H15Cl2N3O7S
Molecular Weight536.35 g/mol
Exact Mass535.00
IUPAC Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid
SMILESO=C(O)C(Nc1ccc(O)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C22H15Cl2N3O7S/c23-12-1-8-16(9-2-12)35(33,34)27-20(29)17-10-3-13(24)11-18(17)26(22(27)32)19(21(30)31)25-14-4-6-15(28)7-5-14/h1-11,19,25,28H,(H,30,31)
InChIKeyPKVLHGQYPDXQBZ-UHFFFAOYSA-N
XLogP3.11
TPSA147.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.35
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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]-2-(4-hydroxyanilino)acetic acid?
The IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid (CID 70139103) is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid.
What is the SMILES notation for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid?
The canonical SMILES for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid is O=C(O)C(Nc1ccc(O)cc1)n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid?
The InChIKey is PKVLHGQYPDXQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2N3O7S/c23-12-1-8-16(9-2-12)35(33,34)27-20(29)17-10-3-13(24)11-18(17)26(22(27)32)19(21(30)31)25-14-4-6-15(28)7-5-14/h1-11,19,25,28H,(H,30,31).
What are the key properties of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid?
2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid has a molecular weight of 536.35 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-(4-hydroxyanilino)acetic acid is sourced from PubChem (CID 70139103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).