1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine

C12H15BrN2O4S — CID 4738735

IUPAC1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine
SMILESO=S(=O)(c1cc2c(cc1Br)OCCO2)N1CCNCC1
InChIInChI=1S/C12H15BrN2O4S/c13-9-7-10-11(19-6-5-18-10)8-12(9)20(16,17)15-3-1-14-2-4-15/h7-8,14H,1-6H2
InChIKeyQPXYMVHCNPVURT-UHFFFAOYSA-N
MW363.23 g/mol
LogP0.81
Rot. Bonds2

About 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine

1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine (PubChem CID 4738735) has the molecular formula C12H15BrN2O4S and a molecular weight of 363.23 g/mol. Its IUPAC name is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine.

Molecular Properties

Compound Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine
PubChem CID4738735
Molecular FormulaC12H15BrN2O4S
Molecular Weight363.23 g/mol
Exact Mass361.99
IUPAC Name1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine
SMILESO=S(=O)(c1cc2c(cc1Br)OCCO2)N1CCNCC1
InChIInChI=1S/C12H15BrN2O4S/c13-9-7-10-11(19-6-5-18-10)8-12(9)20(16,17)15-3-1-14-2-4-15/h7-8,14H,1-6H2
InChIKeyQPXYMVHCNPVURT-UHFFFAOYSA-N
XLogP0.81
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine?
The IUPAC name of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine (CID 4738735) is 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine.
What is the SMILES notation for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine?
The canonical SMILES for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine is O=S(=O)(c1cc2c(cc1Br)OCCO2)N1CCNCC1.
What is the InChIKey of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine?
The InChIKey is QPXYMVHCNPVURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O4S/c13-9-7-10-11(19-6-5-18-10)8-12(9)20(16,17)15-3-1-14-2-4-15/h7-8,14H,1-6H2.
What are the key properties of 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine?
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine has a molecular weight of 363.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)sulfonyl]piperazine is sourced from PubChem (CID 4738735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).