1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium

C19H24ClN2O4S+ — CID 5092977

IUPAC1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c1
InChIInChI=1S/C19H23ClN2O4S/c1-25-17-5-3-4-15(12-17)14-21-8-10-22(11-9-21)27(23,24)19-13-16(20)6-7-18(19)26-2/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyYSFMOXHNUNYOTC-UHFFFAOYSA-O
MW411.93 g/mol
LogP1.45
Rot. Bonds6

About 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (PubChem CID 5092977) has the molecular formula C19H24ClN2O4S+ and a molecular weight of 411.93 g/mol. Its IUPAC name is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
PubChem CID5092977
Molecular FormulaC19H24ClN2O4S+
Molecular Weight411.93 g/mol
Exact Mass411.11
IUPAC Name1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c1
InChIInChI=1S/C19H23ClN2O4S/c1-25-17-5-3-4-15(12-17)14-21-8-10-22(11-9-21)27(23,24)19-13-16(20)6-7-18(19)26-2/h3-7,12-13H,8-11,14H2,1-2H3/p+1
InChIKeyYSFMOXHNUNYOTC-UHFFFAOYSA-O
XLogP1.45
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4249955
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
1-(2,5-dichlorophenyl)sulfonyl-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 4107120
1-[(3,4-dimethoxyphenyl)methyl]-4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium
CID 8816552
(3-chlorophenyl)-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 4744245
1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 757936
4-benzyl-1-(5-chloro-2-methoxyphenyl)sulfonylpiperidine
CID 1106586
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
2-[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(furan-2-yl)ethanone
CID 6963914
2-[[4-(2,5-dimethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8804176

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The IUPAC name of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium (CID 5092977) is 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is COc1cccc(C[NH+]2CCN(S(=O)(=O)c3cc(Cl)ccc3OC)CC2)c1.
What is the InChIKey of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
The InChIKey is YSFMOXHNUNYOTC-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23ClN2O4S/c1-25-17-5-3-4-15(12-17)14-21-8-10-22(11-9-21)27(23,24)19-13-16(20)6-7-18(19)26-2/h3-7,12-13H,8-11,14H2,1-2H3/p+1.
What are the key properties of 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium?
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium has a molecular weight of 411.93 g/mol, XLogP of 1.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium is sourced from PubChem (CID 5092977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).