4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride

C21H27Cl2N5O3S — CID 22627950

IUPAC4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
InChIInChI=1S/C21H26ClN5O3S.ClH/c22-18-3-1-17-14-19(4-2-16(17)13-18)31(29,30)27-11-9-25(10-12-27)20(28)15-5-7-26(8-6-15)21(23)24;/h1-4,13-15H,5-12H2,(H3,23,24);1H
InChIKeyMENVGAMDRWUEOI-UHFFFAOYSA-N
MW500.45 g/mol
LogP2.35
Rot. Bonds3

About 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride

4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride (PubChem CID 22627950) has the molecular formula C21H27Cl2N5O3S and a molecular weight of 500.45 g/mol. Its IUPAC name is 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
PubChem CID22627950
Molecular FormulaC21H27Cl2N5O3S
Molecular Weight500.45 g/mol
Exact Mass499.12
IUPAC Name4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1
InChIInChI=1S/C21H26ClN5O3S.ClH/c22-18-3-1-17-14-19(4-2-16(17)13-18)31(29,30)27-11-9-25(10-12-27)20(28)15-5-7-26(8-6-15)21(23)24;/h1-4,13-15H,5-12H2,(H3,23,24);1H
InChIKeyMENVGAMDRWUEOI-UHFFFAOYSA-N
XLogP2.35
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.45
LogP ≤ 52.35
H-Bond Donors ≤ 52
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-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboximidamide
CID 22628232
1-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]-1-sulfanylurea
CID 57259824
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
CID 22628091
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]carbamate
CID 22627937
tert-butyl 2-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexyl]amino]acetate
CID 22627941
(3-aminocyclopentyl)-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methanone;hydrochloride
CID 119678248
[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797074
(4-aminocyclohexyl)-[4-(6-chloronaphthalen-2-yl)sulfonyl-2-(thiomorpholine-4-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 22628209
N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
CID 149151874
(3R)-3-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboxamide
CID 9086298
(3-aminocyclopentyl)-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 119678354

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride?
The IUPAC name of 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride (CID 22627950) is 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride?
The canonical SMILES for 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC(C(=O)N2CCN(S(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC2)CC1.
What is the InChIKey of 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride?
The InChIKey is MENVGAMDRWUEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O3S.ClH/c22-18-3-1-17-14-19(4-2-16(17)13-18)31(29,30)27-11-9-25(10-12-27)20(28)15-5-7-26(8-6-15)21(23)24;/h1-4,13-15H,5-12H2,(H3,23,24);1H.
What are the key properties of 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride?
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride has a molecular weight of 500.45 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 22627950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).