6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile

C21H17ClN4O3S — CID 23447339

IUPAC6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)nc1
InChIInChI=1S/C21H17ClN4O3S/c22-18-4-2-17-10-20(6-3-16(17)9-18)30(28,29)26-8-7-25(21(27)14-26)13-19-5-1-15(11-23)12-24-19/h1-6,9-10,12H,7-8,13-14H2
InChIKeyGGWJAUKHVLMHAK-UHFFFAOYSA-N
MW440.91 g/mol
LogP2.79
Rot. Bonds4

About 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile

6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 23447339) has the molecular formula C21H17ClN4O3S and a molecular weight of 440.91 g/mol. Its IUPAC name is 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID23447339
Molecular FormulaC21H17ClN4O3S
Molecular Weight440.91 g/mol
Exact Mass440.07
IUPAC Name6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)nc1
InChIInChI=1S/C21H17ClN4O3S/c22-18-4-2-17-10-20(6-3-16(17)9-18)30(28,29)26-8-7-25(21(27)14-26)13-19-5-1-15(11-23)12-24-19/h1-6,9-10,12H,7-8,13-14H2
InChIKeyGGWJAUKHVLMHAK-UHFFFAOYSA-N
XLogP2.79
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.91
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile (CID 23447339) is 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)nc1.
What is the InChIKey of 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is GGWJAUKHVLMHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O3S/c22-18-4-2-17-10-20(6-3-16(17)9-18)30(28,29)26-8-7-25(21(27)14-26)13-19-5-1-15(11-23)12-24-19/h1-6,9-10,12H,7-8,13-14H2.
What are the key properties of 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile?
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 440.91 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 23447339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).