1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C20H24N2O6S2 — CID 647117

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-16-3-5-17(6-4-16)29(23,24)21-9-2-10-22(12-11-21)30(25,26)18-7-8-19-20(15-18)28-14-13-27-19/h3-8,15H,2,9-14H2,1H3
InChIKeyHLARBVMGLVZEPP-UHFFFAOYSA-N
MW452.55 g/mol
LogP1.85
Rot. Bonds4

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 647117) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID647117
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-16-3-5-17(6-4-16)29(23,24)21-9-2-10-22(12-11-21)30(25,26)18-7-8-19-20(15-18)28-14-13-27-19/h3-8,15H,2,9-14H2,1H3
InChIKeyHLARBVMGLVZEPP-UHFFFAOYSA-N
XLogP1.85
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 647117) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is HLARBVMGLVZEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-16-3-5-17(6-4-16)29(23,24)21-9-2-10-22(12-11-21)30(25,26)18-7-8-19-20(15-18)28-14-13-27-19/h3-8,15H,2,9-14H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 452.55 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 647117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).