[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone

C26H29ClN3O3S+ — CID 22711111

IUPAC[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
SMILESC[N+]1(C)CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
InChIInChI=1S/C26H29ClN3O3S/c1-30(2)14-9-21-15-22(3-4-23(21)18-30)26(31)28-10-12-29(13-11-28)34(32,33)25-8-6-19-16-24(27)7-5-20(19)17-25/h3-8,15-17H,9-14,18H2,1-2H3/q+1
InChIKeyJENKOEGIGQAHGC-UHFFFAOYSA-N
MW499.06 g/mol
LogP3.77
Rot. Bonds3

About [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone

[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone (PubChem CID 22711111) has the molecular formula C26H29ClN3O3S+ and a molecular weight of 499.06 g/mol. Its IUPAC name is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone.

Molecular Properties

Compound Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
PubChem CID22711111
Molecular FormulaC26H29ClN3O3S+
Molecular Weight499.06 g/mol
Exact Mass498.16
IUPAC Name[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone
SMILESC[N+]1(C)CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1
InChIInChI=1S/C26H29ClN3O3S/c1-30(2)14-9-21-15-22(3-4-23(21)18-30)26(31)28-10-12-29(13-11-28)34(32,33)25-8-6-19-16-24(27)7-5-20(19)17-25/h3-8,15-17H,9-14,18H2,1-2H3/q+1
InChIKeyJENKOEGIGQAHGC-UHFFFAOYSA-N
XLogP3.77
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.06
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9326993
4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carboxylic acid
CID 54489815
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]methanone;hydrochloride
CID 22709763
N-[[(2S)-6-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxy]formamide
CID 87955279
N-[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]benzenecarboximidoyl]acetamide
CID 149151874
[4-[3-(aminomethyl)-2,4-dimethylpentan-3-yl]phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 70278809
[4-(3-amino-2-pyridinyl)phenyl]-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]methanone
CID 18628880
[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)sulfonylpiperazin-1-yl]-(1-methyl-4,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)methanone
CID 22711006
tert-butyl N-[[4-[4-(6-chloronaphthalen-2-yl)sulfonylpiperazine-1-carbonyl]phenyl]methyl]carbamate
CID 22710552

Frequently Asked Questions

What is the IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone?
The IUPAC name of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone (CID 22711111) is [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone.
What is the SMILES notation for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone?
The canonical SMILES for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone is C[N+]1(C)CCc2cc(C(=O)N3CCN(S(=O)(=O)c4ccc5cc(Cl)ccc5c4)CC3)ccc2C1.
What is the InChIKey of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone?
The InChIKey is JENKOEGIGQAHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN3O3S/c1-30(2)14-9-21-15-22(3-4-23(21)18-30)26(31)28-10-12-29(13-11-28)34(32,33)25-8-6-19-16-24(27)7-5-20(19)17-25/h3-8,15-17H,9-14,18H2,1-2H3/q+1.
What are the key properties of [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone?
[4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone has a molecular weight of 499.06 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6-chloronaphthalen-2-yl)sulfonylpiperazin-1-yl]-(2,2-dimethyl-3,4-dihydro-1H-isoquinolin-2-ium-6-yl)methanone is sourced from PubChem (CID 22711111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).