[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride

C28H32Cl2N4O3S — CID 22628091

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2)CC1
InChIInChI=1S/C28H31ClN4O3S.ClH/c1-20(30)31-12-10-22(11-13-31)21-2-4-23(5-3-21)28(34)32-14-16-33(17-15-32)37(35,36)27-9-7-24-18-26(29)8-6-25(24)19-27;/h2-9,18-19,22,30H,10-17H2,1H3;1H/b30-20+;
InChIKeyXEDOXZCIEHTJSO-BNCTYUPTSA-N
MW575.56 g/mol
LogP5.24
Rot. Bonds4

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride (PubChem CID 22628091) has the molecular formula C28H32Cl2N4O3S and a molecular weight of 575.56 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
PubChem CID22628091
Molecular FormulaC28H32Cl2N4O3S
Molecular Weight575.56 g/mol
Exact Mass574.16
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride
SMILESCl.[H]/N=C(\C)N1CCC(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2)CC1
InChIInChI=1S/C28H31ClN4O3S.ClH/c1-20(30)31-12-10-22(11-13-31)21-2-4-23(5-3-21)28(34)32-14-16-33(17-15-32)37(35,36)27-9-7-24-18-26(29)8-6-25(24)19-27;/h2-9,18-19,22,30H,10-17H2,1H3;1H/b30-20+;
InChIKeyXEDOXZCIEHTJSO-BNCTYUPTSA-N
XLogP5.24
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.56
LogP ≤ 55.24
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

N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
CID 149151874
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methanone;hydrochloride
CID 22709763
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]piperidine-1-carboximidamide;hydrochloride
CID 22627950
4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]cyclohexane-1-carboximidamide
CID 22628232
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-3-ylphenyl)methanone;hydrochloride
CID 22711019
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(4-pyridin-2-ylphenyl)methanone;hydrochloride
CID 22709607
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
acetic acid;4-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbonyl]benzenecarboximidamide
CID 162311349
[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 70278809
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552
tert-butyl N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]-N-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 173183818
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
CID 22711111

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride (CID 22628091) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride is Cl.[H]/N=C(\C)N1CCC(c2ccc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)cc2)CC1.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride?
The InChIKey is XEDOXZCIEHTJSO-BNCTYUPTSA-N. The full InChI is InChI=1S/C28H31ClN4O3S.ClH/c1-20(30)31-12-10-22(11-13-31)21-2-4-23(5-3-21)28(34)32-14-16-33(17-15-32)37(35,36)27-9-7-24-18-26(29)8-6-25(24)19-27;/h2-9,18-19,22,30H,10-17H2,1H3;1H/b30-20+;.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride has a molecular weight of 575.56 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1-ethanimidoylpiperidin-4-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 22628091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).