1-propylsulfonyl-4H-2-benzazepine

C13H15NO2S — CID 143111794

IUPAC1-propylsulfonyl-4H-2-benzazepine
SMILESCCCS(=O)(=O)C1=c2ccccc2=CCC=N1
InChIInChI=1S/C13H15NO2S/c1-2-10-17(15,16)13-12-8-4-3-6-11(12)7-5-9-14-13/h3-4,6-9H,2,5,10H2,1H3
InChIKeySUUNKLQSJVPXGQ-UHFFFAOYSA-N
MW249.34 g/mol
LogP0.83
Rot. Bonds3

About 1-propylsulfonyl-4H-2-benzazepine

1-propylsulfonyl-4H-2-benzazepine (PubChem CID 143111794) has the molecular formula C13H15NO2S and a molecular weight of 249.34 g/mol. Its IUPAC name is 1-propylsulfonyl-4H-2-benzazepine.

Molecular Properties

Compound Name1-propylsulfonyl-4H-2-benzazepine
PubChem CID143111794
Molecular FormulaC13H15NO2S
Molecular Weight249.34 g/mol
Exact Mass249.08
IUPAC Name1-propylsulfonyl-4H-2-benzazepine
SMILESCCCS(=O)(=O)C1=c2ccccc2=CCC=N1
InChIInChI=1S/C13H15NO2S/c1-2-10-17(15,16)13-12-8-4-3-6-11(12)7-5-9-14-13/h3-4,6-9H,2,5,10H2,1H3
InChIKeySUUNKLQSJVPXGQ-UHFFFAOYSA-N
XLogP0.83
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.34
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5,5-Dimethylthieno[2,3-c]azepine 1,1-dioxide
CID 143253572
(2E,4E)-N-methyl-4-methylsulfonyl-3-prop-1-en-2-ylhepta-2,4,6-trien-1-imine
CID 144047019

Frequently Asked Questions

What is the IUPAC name of 1-propylsulfonyl-4H-2-benzazepine?
The IUPAC name of 1-propylsulfonyl-4H-2-benzazepine (CID 143111794) is 1-propylsulfonyl-4H-2-benzazepine.
What is the SMILES notation for 1-propylsulfonyl-4H-2-benzazepine?
The canonical SMILES for 1-propylsulfonyl-4H-2-benzazepine is CCCS(=O)(=O)C1=c2ccccc2=CCC=N1.
What is the InChIKey of 1-propylsulfonyl-4H-2-benzazepine?
The InChIKey is SUUNKLQSJVPXGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2S/c1-2-10-17(15,16)13-12-8-4-3-6-11(12)7-5-9-14-13/h3-4,6-9H,2,5,10H2,1H3.
What are the key properties of 1-propylsulfonyl-4H-2-benzazepine?
1-propylsulfonyl-4H-2-benzazepine has a molecular weight of 249.34 g/mol, XLogP of 0.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propylsulfonyl-4H-2-benzazepine is sourced from PubChem (CID 143111794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).