1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium

C18H21Cl2N2O3S+ — CID 8758193

IUPAC1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1
InChIInChI=1S/C18H20Cl2N2O3S/c1-25-15-5-2-4-14(12-15)13-21-8-10-22(11-9-21)26(23,24)17-7-3-6-16(19)18(17)20/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyHXNVQSIHYIWREJ-UHFFFAOYSA-O
MW416.35 g/mol
LogP2.09
Rot. Bonds5

About 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium

1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (PubChem CID 8758193) has the molecular formula C18H21Cl2N2O3S+ and a molecular weight of 416.35 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
PubChem CID8758193
Molecular FormulaC18H21Cl2N2O3S+
Molecular Weight416.35 g/mol
Exact Mass415.06
IUPAC Name1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1
InChIInChI=1S/C18H20Cl2N2O3S/c1-25-15-5-2-4-14(12-15)13-21-8-10-22(11-9-21)26(23,24)17-7-3-6-16(19)18(17)20/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyHXNVQSIHYIWREJ-UHFFFAOYSA-O
XLogP2.09
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.35
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337838
ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4249955
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
1-[(3-methoxyphenyl)methyl]-4-methylpiperazine-1,4-diium
CID 7439611
1-methylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 4741653
1-ethylsulfonyl-4-[(3-phenoxyphenyl)methyl]piperazin-4-ium
CID 7334172
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
1-(4-fluorophenyl)-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 6939415

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (CID 8758193) is 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is COc1cccc(C[NH+]2CCN(S(=O)(=O)c3cccc(Cl)c3Cl)CC2)c1.
What is the InChIKey of 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is HXNVQSIHYIWREJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20Cl2N2O3S/c1-25-15-5-2-4-14(12-15)13-21-8-10-22(11-9-21)26(23,24)17-7-3-6-16(19)18(17)20/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 416.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 8758193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).