1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium

C22H29N2O4S+ — CID 7406496

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
SMILESCc1ccc([C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-16-4-5-19(14-17(16)2)18(3)23-8-10-24(11-9-23)29(25,26)20-6-7-21-22(15-20)28-13-12-27-21/h4-7,14-15,18H,8-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyZVOJXXWTCOQSDR-SFHVURJKSA-O
MW417.55 g/mol
LogP1.73
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium (PubChem CID 7406496) has the molecular formula C22H29N2O4S+ and a molecular weight of 417.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
PubChem CID7406496
Molecular FormulaC22H29N2O4S+
Molecular Weight417.55 g/mol
Exact Mass417.18
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
SMILESCc1ccc([C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C
InChIInChI=1S/C22H28N2O4S/c1-16-4-5-19(14-17(16)2)18(3)23-8-10-24(11-9-23)29(25,26)20-6-7-21-22(15-20)28-13-12-27-21/h4-7,14-15,18H,8-13H2,1-3H3/p+1/t18-/m0/s1
InChIKeyZVOJXXWTCOQSDR-SFHVURJKSA-O
XLogP1.73
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium with MolForge

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Related Compounds

1-(3-chloro-4-methylphenyl)sulfonyl-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium
CID 7406428
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine-1-carboxamide
CID 42928271
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]ethanamine
CID 119974869
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493245
(2R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688920
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 133165214
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1-oxide
CID 110721601
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-thiazinane 1,1-dioxide
CID 110721464
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine;hydrochloride
CID 2758366

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium (CID 7406496) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium is Cc1ccc([C@H](C)[NH+]2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1C.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
The InChIKey is ZVOJXXWTCOQSDR-SFHVURJKSA-O. The full InChI is InChI=1S/C22H28N2O4S/c1-16-4-5-19(14-17(16)2)18(3)23-8-10-24(11-9-23)29(25,26)20-6-7-21-22(15-20)28-13-12-27-21/h4-7,14-15,18H,8-13H2,1-3H3/p+1/t18-/m0/s1.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium has a molecular weight of 417.55 g/mol, XLogP of 1.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[(1S)-1-(3,4-dimethylphenyl)ethyl]piperazin-4-ium is sourced from PubChem (CID 7406496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).