6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide

C11H14N2O2S — CID 146413332

IUPAC6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide
SMILESO=S1(=O)NCC2CCCN2c2ccccc21
InChIInChI=1S/C11H14N2O2S/c14-16(15)11-6-2-1-5-10(11)13-7-3-4-9(13)8-12-16/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyNCBNZVOZWAMNCZ-UHFFFAOYSA-N
MW238.31 g/mol
LogP0.95
Rot. Bonds

About 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide

6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide (PubChem CID 146413332) has the molecular formula C11H14N2O2S and a molecular weight of 238.31 g/mol. Its IUPAC name is 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide.

Molecular Properties

Compound Name6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide
PubChem CID146413332
Molecular FormulaC11H14N2O2S
Molecular Weight238.31 g/mol
Exact Mass238.08
IUPAC Name6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide
SMILESO=S1(=O)NCC2CCCN2c2ccccc21
InChIInChI=1S/C11H14N2O2S/c14-16(15)11-6-2-1-5-10(11)13-7-3-4-9(13)8-12-16/h1-2,5-6,9,12H,3-4,7-8H2
InChIKeyNCBNZVOZWAMNCZ-UHFFFAOYSA-N
XLogP0.95
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide?
The IUPAC name of 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide (CID 146413332) is 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide.
What is the SMILES notation for 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide?
The canonical SMILES for 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide is O=S1(=O)NCC2CCCN2c2ccccc21.
What is the InChIKey of 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide?
The InChIKey is NCBNZVOZWAMNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2S/c14-16(15)11-6-2-1-5-10(11)13-7-3-4-9(13)8-12-16/h1-2,5-6,9,12H,3-4,7-8H2.
What are the key properties of 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide?
6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide has a molecular weight of 238.31 g/mol, XLogP of 0.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,7a,8,9,10-hexahydropyrrolo[2,1-d][1,2,5]benzothiadiazepine 5,5-dioxide is sourced from PubChem (CID 146413332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).