7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

C17H18BrNO3S — CID 44602060

IUPAC7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESCC(C)CN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C17H18BrNO3S/c1-12(2)10-19-11-13-5-3-4-6-15(13)22-16-9-14(18)7-8-17(16)23(19,20)21/h3-9,12H,10-11H2,1-2H3
InChIKeyAGIMVAVIQFNDSU-UHFFFAOYSA-N
MW396.31 g/mol
LogP4.40
Rot. Bonds2

About 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide

7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (PubChem CID 44602060) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.

Molecular Properties

Compound Name7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
PubChem CID44602060
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide
SMILESCC(C)CN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O
InChIInChI=1S/C17H18BrNO3S/c1-12(2)10-19-11-13-5-3-4-6-15(13)22-16-9-14(18)7-8-17(16)23(19,20)21/h3-9,12H,10-11H2,1-2H3
InChIKeyAGIMVAVIQFNDSU-UHFFFAOYSA-N
XLogP4.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The IUPAC name of 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide (CID 44602060) is 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide.
What is the SMILES notation for 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The canonical SMILES for 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is CC(C)CN1Cc2ccccc2Oc2cc(Br)ccc2S1(=O)=O.
What is the InChIKey of 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
The InChIKey is AGIMVAVIQFNDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-12(2)10-19-11-13-5-3-4-6-15(13)22-16-9-14(18)7-8-17(16)23(19,20)21/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide?
7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide has a molecular weight of 396.31 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-11-(2-methylpropyl)-12H-benzo[d][6,1,2]benzoxathiazocine 10,10-dioxide is sourced from PubChem (CID 44602060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).