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

C19H29ClN3O3S+ — CID 8540427

IUPAC1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1
InChIInChI=1S/C19H28ClN3O3S/c1-15-11-16(2)13-21(12-15)14-19(24)22-7-9-23(10-8-22)27(25,26)18-6-4-3-5-17(18)20/h3-6,15-16H,7-14H2,1-2H3/p+1/t15-,16-/m1/s1
InChIKeyGFJDKRZJZNIWQL-HZPDHXFCSA-O
MW414.98 g/mol
LogP0.73
Rot. Bonds4

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

1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (PubChem CID 8540427) has the molecular formula C19H29ClN3O3S+ and a molecular weight of 414.98 g/mol. Its IUPAC name is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
PubChem CID8540427
Molecular FormulaC19H29ClN3O3S+
Molecular Weight414.98 g/mol
Exact Mass414.16
IUPAC Name1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
SMILESC[C@@H]1C[C@@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1
InChIInChI=1S/C19H28ClN3O3S/c1-15-11-16(2)13-21(12-15)14-19(24)22-7-9-23(10-8-22)27(25,26)18-6-4-3-5-17(18)20/h3-6,15-16H,7-14H2,1-2H3/p+1/t15-,16-/m1/s1
InChIKeyGFJDKRZJZNIWQL-HZPDHXFCSA-O
XLogP0.73
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone
CID 8904708
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(2-methylcyclopropyl)methanone
CID 51151012
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
2-[(4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 11931839
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-3-(4-ethylphenyl)propan-1-one
CID 9429456
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
2-benzylsulfanyl-1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26570877
4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538813
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 9240158
N-[2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 9239660
1-(4-chlorophenyl)-4-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]butane-1,4-dione
CID 26757215

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone (CID 8540427) is 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is C[C@@H]1C[C@@H](C)C[NH+](CC(=O)N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)C1.
What is the InChIKey of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
The InChIKey is GFJDKRZJZNIWQL-HZPDHXFCSA-O. The full InChI is InChI=1S/C19H28ClN3O3S/c1-15-11-16(2)13-21(12-15)14-19(24)22-7-9-23(10-8-22)27(25,26)18-6-4-3-5-17(18)20/h3-6,15-16H,7-14H2,1-2H3/p+1/t15-,16-/m1/s1.
What are the key properties of 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone?
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone has a molecular weight of 414.98 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8540427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).