(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one

C21H34N3O3S+ — CID 8742764

IUPAC(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-16-5-7-20(8-6-16)28(26,27)24-11-9-22(10-12-24)19(4)21(25)23-14-17(2)13-18(3)15-23/h5-8,17-19H,9-15H2,1-4H3/p+1/t17-,18-,19-/m0/s1
InChIKeyOBRFLMZOFASKKB-FHWLQOOXSA-O
MW408.59 g/mol
LogP0.78
Rot. Bonds4

About (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one

(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one (PubChem CID 8742764) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
PubChem CID8742764
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Name(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
SMILESCc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1
InChIInChI=1S/C21H33N3O3S/c1-16-5-7-20(8-6-16)28(26,27)24-11-9-22(10-12-24)19(4)21(25)23-14-17(2)13-18(3)15-23/h5-8,17-19H,9-15H2,1-4H3/p+1/t17-,18-,19-/m0/s1
InChIKeyOBRFLMZOFASKKB-FHWLQOOXSA-O
XLogP0.78
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 ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one with MolForge

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

Launch Full Analysis

Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257905
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 9257910
(2R)-N,N-dimethyl-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8691966
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
1-(4-methylphenyl)sulfonyl-4-propan-2-ylpiperazin-4-ium
CID 4743157
(2S)-2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 9357144
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743851
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2R)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 2577635

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The IUPAC name of (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one (CID 8742764) is (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one is Cc1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)N3C[C@@H](C)C[C@H](C)C3)CC2)cc1.
What is the InChIKey of (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
The InChIKey is OBRFLMZOFASKKB-FHWLQOOXSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-16-5-7-20(8-6-16)28(26,27)24-11-9-22(10-12-24)19(4)21(25)23-14-17(2)13-18(3)15-23/h5-8,17-19H,9-15H2,1-4H3/p+1/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one?
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one has a molecular weight of 408.59 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one is sourced from PubChem (CID 8742764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).