1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium

C18H27N2O4S+ — CID 8621688

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H26N2O4S/c1-15(2)6-7-19-8-10-20(11-9-19)25(21,22)16-4-5-17-18(14-16)24-13-3-12-23-17/h4-6,14H,3,7-13H2,1-2H3/p+1
InChIKeyKANOCJFVNCSWDR-UHFFFAOYSA-O
MW367.49 g/mol
LogP0.70
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium (PubChem CID 8621688) has the molecular formula C18H27N2O4S+ and a molecular weight of 367.49 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
PubChem CID8621688
Molecular FormulaC18H27N2O4S+
Molecular Weight367.49 g/mol
Exact Mass367.17
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium
SMILESCC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIInChI=1S/C18H26N2O4S/c1-15(2)6-7-19-8-10-20(11-9-19)25(21,22)16-4-5-17-18(14-16)24-13-3-12-23-17/h4-6,14H,3,7-13H2,1-2H3/p+1
InChIKeyKANOCJFVNCSWDR-UHFFFAOYSA-O
XLogP0.70
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-(3-methylbut-2-enyl)piperazin-4-ium
CID 8691169
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-one
CID 75412879
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-3-methylpyrrolidin-3-ol
CID 103871439
1-(3-methylbut-2-enyl)-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium
CID 8597936
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-1,4-diazepane
CID 43362279
(2R)-3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8688920
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-4-yl]-N-methylethanamine
CID 120718522
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(1S,2R)-2-methylcyclopropyl]methanone
CID 9220998
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(3R)-3-methylpiperidin-1-yl]ethanone
CID 8688834
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium (CID 8621688) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium is CC(C)=CC[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCCO3)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium?
The InChIKey is KANOCJFVNCSWDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H26N2O4S/c1-15(2)6-7-19-8-10-20(11-9-19)25(21,22)16-4-5-17-18(14-16)24-13-3-12-23-17/h4-6,14H,3,7-13H2,1-2H3/p+1.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium has a molecular weight of 367.49 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-(3-methylbut-2-enyl)piperazin-4-ium is sourced from PubChem (CID 8621688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).