1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine

C19H22N2O7S2 — CID 650361

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChIKeyHMGDKYUJSFVHIY-UHFFFAOYSA-N
MW454.53 g/mol
LogP1.16
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine (PubChem CID 650361) has the molecular formula C19H22N2O7S2 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine
PubChem CID650361
Molecular FormulaC19H22N2O7S2
Molecular Weight454.53 g/mol
Exact Mass454.09
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine
SMILESCOc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1
InChIInChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3
InChIKeyHMGDKYUJSFVHIY-UHFFFAOYSA-N
XLogP1.16
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine (CID 650361) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine is COc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC2)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
The InChIKey is HMGDKYUJSFVHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7S2/c1-26-15-2-4-16(5-3-15)29(22,23)20-8-10-21(11-9-20)30(24,25)17-6-7-18-19(14-17)28-13-12-27-18/h2-7,14H,8-13H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine has a molecular weight of 454.53 g/mol, XLogP of 1.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-(4-methoxyphenyl)sulfonylpiperazine is sourced from PubChem (CID 650361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).