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

C21H14Cl2N4O5S — CID 22442378

IUPACN-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ncccc1-n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H14Cl2N4O5S/c1-12(28)25-19-17(3-2-10-24-19)26-18-11-14(23)6-9-16(18)20(29)27(21(26)30)33(31,32)15-7-4-13(22)5-8-15/h2-11H,1H3,(H,24,25,28)
InChIKeyZKTJAHFFFWWOAP-UHFFFAOYSA-N
MW505.34 g/mol
LogP3.05
Rot. Bonds4

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

N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide (PubChem CID 22442378) has the molecular formula C21H14Cl2N4O5S and a molecular weight of 505.34 g/mol. Its IUPAC name is N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide
PubChem CID22442378
Molecular FormulaC21H14Cl2N4O5S
Molecular Weight505.34 g/mol
Exact Mass504.01
IUPAC NameN-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ncccc1-n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21
InChIInChI=1S/C21H14Cl2N4O5S/c1-12(28)25-19-17(3-2-10-24-19)26-18-11-14(23)6-9-16(18)20(29)27(21(26)30)33(31,32)15-7-4-13(22)5-8-15/h2-11H,1H3,(H,24,25,28)
InChIKeyZKTJAHFFFWWOAP-UHFFFAOYSA-N
XLogP3.05
TPSA120.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide?
The IUPAC name of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide (CID 22442378) is N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide.
What is the SMILES notation for N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide?
The canonical SMILES for N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide is CC(=O)Nc1ncccc1-n1c(=O)n(S(=O)(=O)c2ccc(Cl)cc2)c(=O)c2ccc(Cl)cc21.
What is the InChIKey of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide?
The InChIKey is ZKTJAHFFFWWOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N4O5S/c1-12(28)25-19-17(3-2-10-24-19)26-18-11-14(23)6-9-16(18)20(29)27(21(26)30)33(31,32)15-7-4-13(22)5-8-15/h2-11H,1H3,(H,24,25,28).
What are the key properties of N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide?
N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide has a molecular weight of 505.34 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[7-chloro-3-(4-chlorophenyl)sulfonyl-2,4-dioxoquinazolin-1-yl]-2-pyridinyl]acetamide is sourced from PubChem (CID 22442378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).