4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride

C26H28Cl2N4O4S — CID 23447518

IUPAC4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride
SMILESCl.[H]/N=C(/c1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)cc1)N1CCOCC1
InChIInChI=1S/C26H27ClN4O4S.ClH/c27-23-7-5-22-16-24(8-6-21(22)15-23)36(33,34)31-10-9-30(25(32)18-31)17-19-1-3-20(4-2-19)26(28)29-11-13-35-14-12-29;/h1-8,15-16,28H,9-14,17-18H2;1H/b28-26-;
InChIKeySAVLSCVWBKYVRO-QVLVYXDLSA-N
MW563.51 g/mol
LogP3.61
Rot. Bonds5

About 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride

4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride (PubChem CID 23447518) has the molecular formula C26H28Cl2N4O4S and a molecular weight of 563.51 g/mol. Its IUPAC name is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride.

Molecular Properties

Compound Name4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride
PubChem CID23447518
Molecular FormulaC26H28Cl2N4O4S
Molecular Weight563.51 g/mol
Exact Mass562.12
IUPAC Name4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride
SMILESCl.[H]/N=C(/c1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)cc1)N1CCOCC1
InChIInChI=1S/C26H27ClN4O4S.ClH/c27-23-7-5-22-16-24(8-6-21(22)15-23)36(33,34)31-10-9-30(25(32)18-31)17-19-1-3-20(4-2-19)26(28)29-11-13-35-14-12-29;/h1-8,15-16,28H,9-14,17-18H2;1H/b28-26-;
InChIKeySAVLSCVWBKYVRO-QVLVYXDLSA-N
XLogP3.61
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
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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Related Compounds

6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
CID 23447407
4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 23447306
acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
CID 159984136
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 23447339
4-(6-chloronaphthalen-2-yl)sulfonyl-1-(pyrrolidin-3-ylmethyl)piperazin-2-one
CID 23447419
4-[[4-[4-(imidazol-1-ylmethyl)phenyl]sulfonyl-2-oxopiperazin-1-yl]methyl]benzenecarboximidamide
CID 23447463
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]amino]acetate
CID 22727188
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl]piperazin-2-one
CID 5289586
N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide
CID 23447346
morpholin-4-yl(naphthalen-2-yl)methanimine
CID 63179433
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate;hydrochloride
CID 23447475
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815

Frequently Asked Questions

What is the IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride?
The IUPAC name of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride (CID 23447518) is 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride.
What is the SMILES notation for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride?
The canonical SMILES for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride is Cl.[H]/N=C(/c1ccc(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)cc1)N1CCOCC1.
What is the InChIKey of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride?
The InChIKey is SAVLSCVWBKYVRO-QVLVYXDLSA-N. The full InChI is InChI=1S/C26H27ClN4O4S.ClH/c27-23-7-5-22-16-24(8-6-21(22)15-23)36(33,34)31-10-9-30(25(32)18-31)17-19-1-3-20(4-2-19)26(28)29-11-13-35-14-12-29;/h1-8,15-16,28H,9-14,17-18H2;1H/b28-26-;.
What are the key properties of 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride?
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride has a molecular weight of 563.51 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(morpholine-4-carboximidoyl)phenyl]methyl]piperazin-2-one;hydrochloride is sourced from PubChem (CID 23447518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).