7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine

C11H16N2O2S — CID 123957043

IUPAC7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(N)CC2
InChIInChI=1S/C11H16N2O2S/c1-16(14,15)11-3-2-9-4-6-13(12)7-5-10(9)8-11/h2-3,8H,4-7,12H2,1H3
InChIKeyDLWHHCRCWCRIIE-UHFFFAOYSA-N
MW240.33 g/mol
LogP0.36
Rot. Bonds1

About 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine

7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine (PubChem CID 123957043) has the molecular formula C11H16N2O2S and a molecular weight of 240.33 g/mol. Its IUPAC name is 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine.

Molecular Properties

Compound Name7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine
PubChem CID123957043
Molecular FormulaC11H16N2O2S
Molecular Weight240.33 g/mol
Exact Mass240.09
IUPAC Name7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine
SMILESCS(=O)(=O)c1ccc2c(c1)CCN(N)CC2
InChIInChI=1S/C11H16N2O2S/c1-16(14,15)11-3-2-9-4-6-13(12)7-5-10(9)8-11/h2-3,8H,4-7,12H2,1H3
InChIKeyDLWHHCRCWCRIIE-UHFFFAOYSA-N
XLogP0.36
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.33
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-methylsulfonyl-2,3-dihydroindole
CID 90176022
methanesulfonic acid;7-methylsulfonyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 88641424
7-methylsulfonyl-1,2,3,4-tetrahydroisoquinoline
CID 23336575
1-methyl-6-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 118445980
1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)hexan-2-ol
CID 154845382
7-methylsulfonyl-3-([1,2,4]triazolo[4,3-a]pyrazin-5-yl)-1,2,4,5-tetrahydro-3-benzazepine
CID 126807001
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
5-methylsulfonyl-2,3-dihydro-1H-isoindole
CID 122493957
7-methylsulfonyl-3-(piperidin-3-ylmethyl)-1,2,4,5-tetrahydro-3-benzazepine;hydrochloride
CID 120858501
4-methyl-2-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1H-pyrimidin-6-one
CID 154756119
5-[1-(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-1,3-benzothiazole
CID 146412633
3-(pyrrolidine-1-carbonyl)-1,2,4,5-tetrahydro-3-benzazepine-7-sulfonamide
CID 21434436

Frequently Asked Questions

What is the IUPAC name of 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine?
The IUPAC name of 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine (CID 123957043) is 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine.
What is the SMILES notation for 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine?
The canonical SMILES for 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine is CS(=O)(=O)c1ccc2c(c1)CCN(N)CC2.
What is the InChIKey of 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine?
The InChIKey is DLWHHCRCWCRIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S/c1-16(14,15)11-3-2-9-4-6-13(12)7-5-10(9)8-11/h2-3,8H,4-7,12H2,1H3.
What are the key properties of 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine?
7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine has a molecular weight of 240.33 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-amine is sourced from PubChem (CID 123957043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).