1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

C20H25N2O4S+ — CID 9337838

IUPAC1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1
InChIInChI=1S/C20H24N2O4S/c1-16(23)18-6-8-20(9-7-18)27(24,25)22-12-10-21(11-13-22)15-17-4-3-5-19(14-17)26-2/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyVTAMVSILRJHSML-UHFFFAOYSA-O
MW389.50 g/mol
LogP0.99
Rot. Bonds6

About 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (PubChem CID 9337838) has the molecular formula C20H25N2O4S+ and a molecular weight of 389.50 g/mol. Its IUPAC name is 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
PubChem CID9337838
Molecular FormulaC20H25N2O4S+
Molecular Weight389.50 g/mol
Exact Mass389.15
IUPAC Name1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
SMILESCOc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1
InChIInChI=1S/C20H24N2O4S/c1-16(23)18-6-8-20(9-7-18)27(24,25)22-12-10-21(11-13-22)15-17-4-3-5-19(14-17)26-2/h3-9,14H,10-13,15H2,1-2H3/p+1
InChIKeyVTAMVSILRJHSML-UHFFFAOYSA-O
XLogP0.99
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylbenzoate
CID 8759968
1-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone
CID 9337874
1-[(3-methoxyphenyl)methyl]-4-(3-nitrophenyl)sulfonylpiperazin-1-ium
CID 7336674
1-(2,3-dichlorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8758193
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
1-(2-fluorophenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 8749202
methyl 3-[[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8743933
1-(5-chloro-2-methoxyphenyl)sulfonyl-4-[(3-methoxyphenyl)methyl]piperazin-4-ium
CID 5092977
1-(4-acetylphenyl)sulfonyl-N-[(3-methoxyphenyl)methyl]-3-methylpiperidine-3-carboxamide
CID 53117500
N-[4-[4-[(3-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]acetamide
CID 7028954
N-[(3-methoxyphenyl)methyl]-4-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 20973692

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone (CID 9337838) is 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is COc1cccc(C[NH+]2CCN(S(=O)(=O)c3ccc(C(C)=O)cc3)CC2)c1.
What is the InChIKey of 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
The InChIKey is VTAMVSILRJHSML-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H24N2O4S/c1-16(23)18-6-8-20(9-7-18)27(24,25)22-12-10-21(11-13-22)15-17-4-3-5-19(14-17)26-2/h3-9,14H,10-13,15H2,1-2H3/p+1.
What are the key properties of 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone?
1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone has a molecular weight of 389.50 g/mol, XLogP of 0.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(3-methoxyphenyl)methyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9337838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).