1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

C20H32N3O4S+ — CID 8691099

IUPAC1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1C
InChIInChI=1S/C20H31N3O4S/c1-15-5-6-19(11-16(15)2)28(25,26)23-9-7-21(8-10-23)14-20(24)22-12-17(3)27-18(4)13-22/h5-6,11,17-18H,7-10,12-14H2,1-4H3/p+1/t17-,18-/m0/s1
InChIKeyAMKWTAUORDMXLU-ROUUACIJSA-O
MW410.56 g/mol
LogP-0.17
Rot. Bonds4

About 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone

1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (PubChem CID 8691099) has the molecular formula C20H32N3O4S+ and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
PubChem CID8691099
Molecular FormulaC20H32N3O4S+
Molecular Weight410.56 g/mol
Exact Mass410.21
IUPAC Name1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1C
InChIInChI=1S/C20H31N3O4S/c1-15-5-6-19(11-16(15)2)28(25,26)23-9-7-21(8-10-23)14-20(24)22-12-17(3)27-18(4)13-22/h5-6,11,17-18H,7-10,12-14H2,1-4H3/p+1/t17-,18-/m0/s1
InChIKeyAMKWTAUORDMXLU-ROUUACIJSA-O
XLogP-0.17
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8693013
(2,6-dimethylmorpholin-4-yl)-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 24982968
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
1-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8691143
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 8688834
2-(chloromethyl)-4-(3,4-dimethylphenyl)sulfonyl-6-methylmorpholine
CID 102938072
N-(butylcarbamoyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8691477
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 8691035
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533468
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8744611
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]ethanone
CID 8829131
N-(2,6-dichloro-3-methylphenyl)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide
CID 2656131

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The IUPAC name of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone (CID 8691099) is 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The canonical SMILES for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is Cc1ccc(S(=O)(=O)N2CC[NH+](CC(=O)N3C[C@H](C)O[C@@H](C)C3)CC2)cc1C.
What is the InChIKey of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
The InChIKey is AMKWTAUORDMXLU-ROUUACIJSA-O. The full InChI is InChI=1S/C20H31N3O4S/c1-15-5-6-19(11-16(15)2)28(25,26)23-9-7-21(8-10-23)14-20(24)22-12-17(3)27-18(4)13-22/h5-6,11,17-18H,7-10,12-14H2,1-4H3/p+1/t17-,18-/m0/s1.
What are the key properties of 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone?
1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone has a molecular weight of 410.56 g/mol, XLogP of -0.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanone is sourced from PubChem (CID 8691099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).