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

C22H16Cl2N4O7S — CID 158705047

IUPAC2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl2N2O6S.C6H6N2O/c17-9-1-4-11(5-2-9)27(25,26)20-15(23)12-6-3-10(18)7-13(12)19(16(20)24)8-14(21)22;7-6(9)5-2-1-3-8-4-5/h1-7H,8H2,(H,21,22);1-4H,(H2,7,9)
InChIKeyIHZWXLNFPOYPSO-UHFFFAOYSA-N
MW551.36 g/mol
LogP1.97
Rot. Bonds5

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

2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide (PubChem CID 158705047) has the molecular formula C22H16Cl2N4O7S and a molecular weight of 551.36 g/mol. Its IUPAC name is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide
PubChem CID158705047
Molecular FormulaC22H16Cl2N4O7S
Molecular Weight551.36 g/mol
Exact Mass550.01
IUPAC Name2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1.O=C(O)Cn1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C16H10Cl2N2O6S.C6H6N2O/c17-9-1-4-11(5-2-9)27(25,26)20-15(23)12-6-3-10(18)7-13(12)19(16(20)24)8-14(21)22;7-6(9)5-2-1-3-8-4-5/h1-7H,8H2,(H,21,22);1-4H,(H2,7,9)
InChIKeyIHZWXLNFPOYPSO-UHFFFAOYSA-N
XLogP1.97
TPSA171.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]acetic acid;pyridine-3-carboxamide?
The IUPAC name of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide (CID 158705047) is 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide.
What is the SMILES notation for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide?
The canonical SMILES for 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide is NC(=O)c1cccnc1.O=C(O)Cn1c(=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]acetic acid;pyridine-3-carboxamide?
The InChIKey is IHZWXLNFPOYPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O6S.C6H6N2O/c17-9-1-4-11(5-2-9)27(25,26)20-15(23)12-6-3-10(18)7-13(12)19(16(20)24)8-14(21)22;7-6(9)5-2-1-3-8-4-5/h1-7H,8H2,(H,21,22);1-4H,(H2,7,9).
What are the key properties of 2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide?
2-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]acetic acid;pyridine-3-carboxamide has a molecular weight of 551.36 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 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]acetic acid;pyridine-3-carboxamide is sourced from PubChem (CID 158705047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).