N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide

C23H29ClN4O3S — CID 23447346

IUPACN'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide
SMILESC/C(N)=N\C1CCC(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-16(25)26-21-7-2-17(3-8-21)14-27-10-11-28(15-23(27)29)32(30,31)22-9-5-18-12-20(24)6-4-19(18)13-22/h4-6,9,12-13,17,21H,2-3,7-8,10-11,14-15H2,1H3,(H2,25,26)
InChIKeyLEAHVNQKTPKTNU-UHFFFAOYSA-N
MW477.03 g/mol
LogP3.26
Rot. Bonds5

About N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide

N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide (PubChem CID 23447346) has the molecular formula C23H29ClN4O3S and a molecular weight of 477.03 g/mol. Its IUPAC name is N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide.

Molecular Properties

Compound NameN'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide
PubChem CID23447346
Molecular FormulaC23H29ClN4O3S
Molecular Weight477.03 g/mol
Exact Mass476.16
IUPAC NameN'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide
SMILESC/C(N)=N\C1CCC(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)CC1
InChIInChI=1S/C23H29ClN4O3S/c1-16(25)26-21-7-2-17(3-8-21)14-27-10-11-28(15-23(27)29)32(30,31)22-9-5-18-12-20(24)6-4-19(18)13-22/h4-6,9,12-13,17,21H,2-3,7-8,10-11,14-15H2,1H3,(H2,25,26)
InChIKeyLEAHVNQKTPKTNU-UHFFFAOYSA-N
XLogP3.26
TPSA96.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.03
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-(6-chloronaphthalen-2-yl)sulfonyl-1-(pyrrolidin-3-ylmethyl)piperazin-2-one
CID 23447419
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carboximidamide;dihydrochloride
CID 23447407
2-[4-[[4-[(6-chloro-1-benzothiophen-2-yl)sulfonyl]-2-oxopiperazin-1-yl]methyl]piperidin-1-yl]acetamide
CID 67014253
2-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]amino]acetate
CID 22727188
4-(6-chloronaphthalen-2-yl)sulfonyl-6-(hydroxymethyl)-1-[(1-pyridin-4-ylpiperidin-4-yl)methyl]piperazin-2-one
CID 10940382
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[4-(hydroxymethyl)-1-pyridin-4-ylpiperidin-4-yl]methyl]piperazin-2-one
CID 5289586
4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxo-1,4-diazepan-1-yl]methyl]benzonitrile
CID 23447306
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[ethyl-(1-pyridin-4-ylpiperidin-4-yl)amino]piperazin-2-one
CID 22727119
4-(6-chloronaphthalen-2-yl)sulfonyl-1-[[1-(2,6-dimethyl-4-pyridinyl)piperidin-4-yl]methylamino]piperazin-2-one
CID 22727130
6-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]pyridine-3-carbonitrile
CID 23447339
methyl 4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]-1-pyridin-4-ylpiperidine-4-carboxylate;hydrochloride
CID 23447475
acetic acid;3-[(4-naphthalen-2-ylsulfonyl-2-oxopiperazin-1-yl)methyl]benzenecarboximidamide
CID 159984136

Frequently Asked Questions

What is the IUPAC name of N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide?
The IUPAC name of N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide (CID 23447346) is N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide.
What is the SMILES notation for N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide?
The canonical SMILES for N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide is C/C(N)=N\C1CCC(CN2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2=O)CC1.
What is the InChIKey of N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide?
The InChIKey is LEAHVNQKTPKTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O3S/c1-16(25)26-21-7-2-17(3-8-21)14-27-10-11-28(15-23(27)29)32(30,31)22-9-5-18-12-20(24)6-4-19(18)13-22/h4-6,9,12-13,17,21H,2-3,7-8,10-11,14-15H2,1H3,(H2,25,26).
What are the key properties of N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide?
N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide has a molecular weight of 477.03 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[[4-(6-chloronaphthalen-2-yl)sulfonyl-2-oxopiperazin-1-yl]methyl]cyclohexyl]ethanimidamide is sourced from PubChem (CID 23447346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).