1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

C21H34N3O3S+ — CID 8539678

IUPAC1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3C[C@H](C)C[C@H](C)C3)CC2)cc1C
InChIInChI=1S/C21H33N3O3S/c1-16-11-17(2)14-22(13-16)15-21(25)23-7-9-24(10-8-23)28(26,27)20-6-5-18(3)19(4)12-20/h5-6,12,16-17H,7-11,13-15H2,1-4H3/p+1/t16-,17+
InChIKeyWMKDNMHQWRBJCH-CALCHBBNSA-O
MW408.59 g/mol
LogP0.70
Rot. Bonds4

About 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (PubChem CID 8539678) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
PubChem CID8539678
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Name1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3C[C@H](C)C[C@H](C)C3)CC2)cc1C
InChIInChI=1S/C21H33N3O3S/c1-16-11-17(2)14-22(13-16)15-21(25)23-7-9-24(10-8-23)28(26,27)20-6-5-18(3)19(4)12-20/h5-6,12,16-17H,7-11,13-15H2,1-4H3/p+1/t16-,17+
InChIKeyWMKDNMHQWRBJCH-CALCHBBNSA-O
XLogP0.70
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (CID 8539678) is 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)C[NH+]3C[C@H](C)C[C@H](C)C3)CC2)cc1C.
What is the InChIKey of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is WMKDNMHQWRBJCH-CALCHBBNSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-16-11-17(2)14-22(13-16)15-21(25)23-7-9-24(10-8-23)28(26,27)20-6-5-18(3)19(4)12-20/h5-6,12,16-17H,7-11,13-15H2,1-4H3/p+1/t16-,17+.
What are the key properties of 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 408.59 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[(3R,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8539678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).