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

C21H22Cl3N5O3S — CID 23447407

IUPAC6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)nc1
InChIInChI=1S/C21H20ClN5O3S.2ClH/c22-17-4-1-15-10-19(6-3-14(15)9-17)31(29,30)27-8-7-26(20(28)13-27)12-18-5-2-16(11-25-18)21(23)24;;/h1-6,9-11H,7-8,12-13H2,(H3,23,24);2*1H
InChIKeyNQXRJOXMHFHSCH-UHFFFAOYSA-N
MW530.87 g/mol
LogP3.05
Rot. Bonds5

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

6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride (PubChem CID 23447407) has the molecular formula C21H22Cl3N5O3S and a molecular weight of 530.87 g/mol. Its IUPAC name is 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride.

Molecular Properties

Compound Name6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
PubChem CID23447407
Molecular FormulaC21H22Cl3N5O3S
Molecular Weight530.87 g/mol
Exact Mass529.05
IUPAC Name6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
SMILESCl.Cl.[H]/N=C(\N)c1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)nc1
InChIInChI=1S/C21H20ClN5O3S.2ClH/c22-17-4-1-15-10-19(6-3-14(15)9-17)31(29,30)27-8-7-26(20(28)13-27)12-18-5-2-16(11-25-18)21(23)24;;/h1-6,9-11H,7-8,12-13H2,(H3,23,24);2*1H
InChIKeyNQXRJOXMHFHSCH-UHFFFAOYSA-N
XLogP3.05
TPSA120.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.87
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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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-carboximidamide;dihydrochloride?
The IUPAC name of 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride (CID 23447407) is 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride.
What is the SMILES notation for 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride?
The canonical SMILES for 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride is Cl.Cl.[H]/N=C(\N)c1ccc(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-carboximidamide;dihydrochloride?
The InChIKey is NQXRJOXMHFHSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O3S.2ClH/c22-17-4-1-15-10-19(6-3-14(15)9-17)31(29,30)27-8-7-26(20(28)13-27)12-18-5-2-16(11-25-18)21(23)24;;/h1-6,9-11H,7-8,12-13H2,(H3,23,24);2*1H.
What are the key properties of 6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride?
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride has a molecular weight of 530.87 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 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-carboximidamide;dihydrochloride is sourced from PubChem (CID 23447407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).