(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one

C21H33N3O4S — CID 8746260

IUPAC(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-16-6-5-7-17(2)24(16)21(25)18(3)22-12-14-23(15-13-22)29(26,27)20-10-8-19(28-4)9-11-20/h8-11,16-18H,5-7,12-15H2,1-4H3/t16-,17-,18-/m1/s1
InChIKeyDIFSJFFTMSUYIB-KZNAEPCWSA-N
MW423.58 g/mol
LogP2.18
Rot. Bonds5

About (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one

(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one (PubChem CID 8746260) has the molecular formula C21H33N3O4S and a molecular weight of 423.58 g/mol. Its IUPAC name is (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
PubChem CID8746260
Molecular FormulaC21H33N3O4S
Molecular Weight423.58 g/mol
Exact Mass423.22
IUPAC Name(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
SMILESCOc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1
InChIInChI=1S/C21H33N3O4S/c1-16-6-5-7-17(2)24(16)21(25)18(3)22-12-14-23(15-13-22)29(26,27)20-10-8-19(28-4)9-11-20/h8-11,16-18H,5-7,12-15H2,1-4H3/t16-,17-,18-/m1/s1
InChIKeyDIFSJFFTMSUYIB-KZNAEPCWSA-N
XLogP2.18
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-[(1S,2S)-2-methylcyclohexyl]propanamide
CID 8746280
(2R)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119265572
2-[4-[(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]sulfonylbenzonitrile
CID 9286682
(2R)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9493027
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
1-(4-methoxyphenyl)sulfonylpiperidine-4-carbonyl chloride
CID 42281716
1-[(2R)-butan-2-yl]-4-(4-methoxyphenyl)sulfonylpiperazine
CID 7130162
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methoxyphenyl)propanamide
CID 46630712
(2S)-N-benzyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2471637
[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9496499
1-[4-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]sulfonylphenyl]ethanone
CID 4844704
(2R)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]propan-1-one
CID 8587141

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one (CID 8746260) is (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one is COc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)N3[C@H](C)CCC[C@H]3C)CC2)cc1.
What is the InChIKey of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
The InChIKey is DIFSJFFTMSUYIB-KZNAEPCWSA-N. The full InChI is InChI=1S/C21H33N3O4S/c1-16-6-5-7-17(2)24(16)21(25)18(3)22-12-14-23(15-13-22)29(26,27)20-10-8-19(28-4)9-11-20/h8-11,16-18H,5-7,12-15H2,1-4H3/t16-,17-,18-/m1/s1.
What are the key properties of (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one?
(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one has a molecular weight of 423.58 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one is sourced from PubChem (CID 8746260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).