(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

C20H32N3O3S+ — CID 8743325

IUPAC(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-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)c2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-16-8-7-9-17(2)23(16)20(24)18(3)21-12-14-22(15-13-21)27(25,26)19-10-5-4-6-11-19/h4-6,10-11,16-18H,7-9,12-15H2,1-3H3/p+1/t16-,17+,18-/m1/s1
InChIKeyDPQCGQGUSWKBFI-FGTMMUONSA-O
MW394.56 g/mol
LogP0.75
Rot. Bonds4

About (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (PubChem CID 8743325) has the molecular formula C20H32N3O3S+ and a molecular weight of 394.56 g/mol. Its IUPAC name is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
PubChem CID8743325
Molecular FormulaC20H32N3O3S+
Molecular Weight394.56 g/mol
Exact Mass394.22
IUPAC Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-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)c2ccccc2)CC1
InChIInChI=1S/C20H31N3O3S/c1-16-8-7-9-17(2)23(16)20(24)18(3)21-12-14-22(15-13-21)27(25,26)19-10-5-4-6-11-19/h4-6,10-11,16-18H,7-9,12-15H2,1-3H3/p+1/t16-,17+,18-/m1/s1
InChIKeyDPQCGQGUSWKBFI-FGTMMUONSA-O
XLogP0.75
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

(2R)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 8757884
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 8743282
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]propanamide
CID 11932093
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8692524
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8742764
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8746260
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethanone
CID 8690565
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one (CID 8743325) is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-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)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
The InChIKey is DPQCGQGUSWKBFI-FGTMMUONSA-O. The full InChI is InChI=1S/C20H31N3O3S/c1-16-8-7-9-17(2)23(16)20(24)18(3)21-12-14-22(15-13-21)27(25,26)19-10-5-4-6-11-19/h4-6,10-11,16-18H,7-9,12-15H2,1-3H3/p+1/t16-,17+,18-/m1/s1.
What are the key properties of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one?
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one has a molecular weight of 394.56 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 8743325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).