(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

C20H31ClN3O3S+ — CID 8757884

IUPAC(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-15-6-4-7-16(2)24(15)20(25)17(3)22-10-12-23(13-11-22)28(26,27)19-9-5-8-18(21)14-19/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3/p+1/t15-,16+,17-/m1/s1
InChIKeyQVYURPXYRGVLFE-IXDOHACOSA-O
MW429.01 g/mol
LogP1.41
Rot. Bonds4

About (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8757884) has the molecular formula C20H31ClN3O3S+ and a molecular weight of 429.01 g/mol. Its IUPAC name is (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8757884
Molecular FormulaC20H31ClN3O3S+
Molecular Weight429.01 g/mol
Exact Mass428.18
IUPAC Name(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
SMILESC[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1
InChIInChI=1S/C20H30ClN3O3S/c1-15-6-4-7-16(2)24(15)20(25)17(3)22-10-12-23(13-11-22)28(26,27)19-9-5-8-18(21)14-19/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3/p+1/t15-,16+,17-/m1/s1
InChIKeyQVYURPXYRGVLFE-IXDOHACOSA-O
XLogP1.41
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.01
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8743325
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8690565
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757890
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
4-(1-chloroethyl)-1-(3-chlorophenyl)sulfonylpiperidine
CID 106839553
1-(3-chlorophenyl)sulfonylpiperidine-4-carboxylic acid
CID 23607548
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 41103121
(2S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopentylpropanamide
CID 8512767
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258
(2R)-2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-piperidin-1-ylpropan-1-one
CID 9318787
[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 110394188
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-N-[(1R,2R)-2-methylcyclohexyl]propanamide
CID 8757891

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 8757884) is (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is C[C@@H]1CCC[C@H](C)N1C(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2cccc(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is QVYURPXYRGVLFE-IXDOHACOSA-O. The full InChI is InChI=1S/C20H30ClN3O3S/c1-15-6-4-7-16(2)24(15)20(25)17(3)22-10-12-23(13-11-22)28(26,27)19-9-5-8-18(21)14-19/h5,8-9,14-17H,4,6-7,10-13H2,1-3H3/p+1/t15-,16+,17-/m1/s1.
What are the key properties of (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 429.01 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8757884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).