3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid

C18H14ClN3O7S — CID 15551893

IUPAC3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cccc(S(=O)(=O)n2c(=O)[nH]c3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C18H14ClN3O7S/c1-9(17(25)26)15(23)20-11-3-2-4-12(8-11)30(28,29)22-16(24)13-6-5-10(19)7-14(13)21-18(22)27/h2-9H,1H3,(H,20,23)(H,21,27)(H,25,26)
InChIKeyXXTOBTLMQGMJSL-UHFFFAOYSA-N
MW451.84 g/mol
LogP1.24
Rot. Bonds5

About 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid

3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid (PubChem CID 15551893) has the molecular formula C18H14ClN3O7S and a molecular weight of 451.84 g/mol. Its IUPAC name is 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid
PubChem CID15551893
Molecular FormulaC18H14ClN3O7S
Molecular Weight451.84 g/mol
Exact Mass451.02
IUPAC Name3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid
SMILESCC(C(=O)O)C(=O)Nc1cccc(S(=O)(=O)n2c(=O)[nH]c3cc(Cl)ccc3c2=O)c1
InChIInChI=1S/C18H14ClN3O7S/c1-9(17(25)26)15(23)20-11-3-2-4-12(8-11)30(28,29)22-16(24)13-6-5-10(19)7-14(13)21-18(22)27/h2-9H,1H3,(H,20,23)(H,21,27)(H,25,26)
InChIKeyXXTOBTLMQGMJSL-UHFFFAOYSA-N
XLogP1.24
TPSA155.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.84
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid (CID 15551893) is 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid is CC(C(=O)O)C(=O)Nc1cccc(S(=O)(=O)n2c(=O)[nH]c3cc(Cl)ccc3c2=O)c1.
What is the InChIKey of 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid?
The InChIKey is XXTOBTLMQGMJSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O7S/c1-9(17(25)26)15(23)20-11-3-2-4-12(8-11)30(28,29)22-16(24)13-6-5-10(19)7-14(13)21-18(22)27/h2-9H,1H3,(H,20,23)(H,21,27)(H,25,26).
What are the key properties of 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid?
3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid has a molecular weight of 451.84 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(7-chloro-2,4-dioxo-1H-quinazolin-3-yl)sulfonyl]anilino]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 15551893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).