1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

C19H30N3O3S+ — CID 8904708

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C19H29N3O3S/c1-16-12-17(2)14-20(13-16)15-19(23)21-8-10-22(11-9-21)26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3/p+1/t16-,17-/m0/s1
InChIKeyVBDZVLLWVHAJQL-IRXDYDNUSA-O
MW380.53 g/mol
LogP0.08
Rot. Bonds4

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (PubChem CID 8904708) has the molecular formula C19H30N3O3S+ and a molecular weight of 380.53 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
PubChem CID8904708
Molecular FormulaC19H30N3O3S+
Molecular Weight380.53 g/mol
Exact Mass380.20
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1
InChIInChI=1S/C19H29N3O3S/c1-16-12-17(2)14-20(13-16)15-19(23)21-8-10-22(11-9-21)26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3/p+1/t16-,17-/m0/s1
InChIKeyVBDZVLLWVHAJQL-IRXDYDNUSA-O
XLogP0.08
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone with MolForge

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Related Compounds

1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8540427
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8540286
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(3,5-dimethylpiperidin-1-yl)butane-1,4-dione
CID 42910150
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
1-[4-(benzenesulfonyl)piperazin-1-yl]-3,3-dicyclopropylpropan-1-one
CID 48571952
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931891
2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 7925830
2-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]ethanone
CID 98781730
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 4213467
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(4-hydroxyphenyl)ethanone
CID 78804141
1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 110797383

Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (CID 8904708) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is C[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)C1.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is VBDZVLLWVHAJQL-IRXDYDNUSA-O. The full InChI is InChI=1S/C19H29N3O3S/c1-16-12-17(2)14-20(13-16)15-19(23)21-8-10-22(11-9-21)26(24,25)18-6-4-3-5-7-18/h3-7,16-17H,8-15H2,1-2H3/p+1/t16-,17-/m0/s1.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 380.53 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8904708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).