3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline

C18H21N3O6S2 — CID 44543608

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C18H21N3O6S2/c19-14-2-1-3-15(12-14)28(22,23)20-6-8-21(9-7-20)29(24,25)16-4-5-17-18(13-16)27-11-10-26-17/h1-5,12-13H,6-11,19H2
InChIKeyLMQVFXOSSSQICG-UHFFFAOYSA-N
MW439.52 g/mol
LogP0.74
Rot. Bonds4

About 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline

3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline (PubChem CID 44543608) has the molecular formula C18H21N3O6S2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline
PubChem CID44543608
Molecular FormulaC18H21N3O6S2
Molecular Weight439.52 g/mol
Exact Mass439.09
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline
SMILESNc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C18H21N3O6S2/c19-14-2-1-3-15(12-14)28(22,23)20-6-8-21(9-7-20)29(24,25)16-4-5-17-18(13-16)27-11-10-26-17/h1-5,12-13H,6-11,19H2
InChIKeyLMQVFXOSSSQICG-UHFFFAOYSA-N
XLogP0.74
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline (CID 44543608) is 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline is Nc1cccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline?
The InChIKey is LMQVFXOSSSQICG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6S2/c19-14-2-1-3-15(12-14)28(22,23)20-6-8-21(9-7-20)29(24,25)16-4-5-17-18(13-16)27-11-10-26-17/h1-5,12-13H,6-11,19H2.
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline?
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline has a molecular weight of 439.52 g/mol, XLogP of 0.74, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]sulfonylaniline is sourced from PubChem (CID 44543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).