ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine

C13H22N2O2S — CID 90731273

IUPACethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESCC.CS(=O)(=O)N1CCC(N)c2ccccc2C1
InChIInChI=1S/C11H16N2O2S.C2H6/c1-16(14,15)13-7-6-11(12)10-5-3-2-4-9(10)8-13;1-2/h2-5,11H,6-8,12H2,1H3;1-2H3
InChIKeySOBUSZNYDGQTGG-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.88
Rot. Bonds1

About ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine

ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine (PubChem CID 90731273) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine.

Molecular Properties

Compound Nameethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
PubChem CID90731273
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Nameethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine
SMILESCC.CS(=O)(=O)N1CCC(N)c2ccccc2C1
InChIInChI=1S/C11H16N2O2S.C2H6/c1-16(14,15)13-7-6-11(12)10-5-3-2-4-9(10)8-13;1-2/h2-5,11H,6-8,12H2,1H3;1-2H3
InChIKeySOBUSZNYDGQTGG-UHFFFAOYSA-N
XLogP1.88
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(3-amino-2,3-dihydro-1H-inden-1-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
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(1S)-2,3-dihydro-1H-inden-1-amine
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1-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)piperidin-4-amine;hydrochloride
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4-amino-1-methylsulfonylazepan-3-one
CID 18445259
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CID 157196656

Frequently Asked Questions

What is the IUPAC name of ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
The IUPAC name of ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine (CID 90731273) is ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine.
What is the SMILES notation for ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
The canonical SMILES for ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine is CC.CS(=O)(=O)N1CCC(N)c2ccccc2C1.
What is the InChIKey of ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
The InChIKey is SOBUSZNYDGQTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S.C2H6/c1-16(14,15)13-7-6-11(12)10-5-3-2-4-9(10)8-13;1-2/h2-5,11H,6-8,12H2,1H3;1-2H3.
What are the key properties of ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine?
ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine has a molecular weight of 270.40 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylsulfonyl-1,3,4,5-tetrahydro-2-benzazepin-5-amine is sourced from PubChem (CID 90731273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).