[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium

C23H32N3O5S+ — CID 26582969

IUPAC[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+](C)Cc3ccccc3C)CC2)cc1OC
InChIInChI=1S/C23H31N3O5S/c1-18-7-5-6-8-19(18)16-24(2)17-23(27)25-11-13-26(14-12-25)32(28,29)20-9-10-21(30-3)22(15-20)31-4/h5-10,15H,11-14,16-17H2,1-4H3/p+1
InChIKeyIFNGGODJIPFSGB-UHFFFAOYSA-O
MW462.59 g/mol
LogP0.56
Rot. Bonds8

About [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium

[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium (PubChem CID 26582969) has the molecular formula C23H32N3O5S+ and a molecular weight of 462.59 g/mol. Its IUPAC name is [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium.

Molecular Properties

Compound Name[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
PubChem CID26582969
Molecular FormulaC23H32N3O5S+
Molecular Weight462.59 g/mol
Exact Mass462.21
IUPAC Name[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+](C)Cc3ccccc3C)CC2)cc1OC
InChIInChI=1S/C23H31N3O5S/c1-18-7-5-6-8-19(18)16-24(2)17-23(27)25-11-13-26(14-12-25)32(28,29)20-9-10-21(30-3)22(15-20)31-4/h5-10,15H,11-14,16-17H2,1-4H3/p+1
InChIKeyIFNGGODJIPFSGB-UHFFFAOYSA-O
XLogP0.56
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium
CID 8790971
1-(3,4-dimethoxyphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 9300907
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoate
CID 2051858
3-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-3-oxopropanoic acid
CID 2051859
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoacetate
CID 2051856
1-(4-methoxy-3-methylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 37498592
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 2051875
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-(2-phenylpyrrolidin-1-yl)ethanone
CID 55498364
1-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 34407543
1-[(2-chlorophenyl)methyl]-4-(3,4-dimethoxyphenyl)sulfonylpiperazine
CID 9435627
[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9021310

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
The IUPAC name of [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium (CID 26582969) is [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium.
What is the SMILES notation for [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
The canonical SMILES for [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium is COc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+](C)Cc3ccccc3C)CC2)cc1OC.
What is the InChIKey of [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
The InChIKey is IFNGGODJIPFSGB-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H31N3O5S/c1-18-7-5-6-8-19(18)16-24(2)17-23(27)25-11-13-26(14-12-25)32(28,29)20-9-10-21(30-3)22(15-20)31-4/h5-10,15H,11-14,16-17H2,1-4H3/p+1.
What are the key properties of [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium?
[2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium has a molecular weight of 462.59 g/mol, XLogP of 0.56, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-methyl-[(2-methylphenyl)methyl]azanium is sourced from PubChem (CID 26582969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).