3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

C14H18N2O3S — CID 103314607

IUPAC3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1S(=O)(=O)CC1CNC1
InChIInChI=1S/C14H18N2O3S/c17-14-13(20(18,19)9-10-7-15-8-10)6-5-11-3-1-2-4-12(11)16-14/h1-4,10,13,15H,5-9H2,(H,16,17)
InChIKeyBVFMYOZSBRANTN-UHFFFAOYSA-N
MW294.38 g/mol
LogP0.57
Rot. Bonds3

About 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one

3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 103314607) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID103314607
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESO=C1Nc2ccccc2CCC1S(=O)(=O)CC1CNC1
InChIInChI=1S/C14H18N2O3S/c17-14-13(20(18,19)9-10-7-15-8-10)6-5-11-3-1-2-4-12(11)16-14/h1-4,10,13,15H,5-9H2,(H,16,17)
InChIKeyBVFMYOZSBRANTN-UHFFFAOYSA-N
XLogP0.57
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 103314607) is 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is O=C1Nc2ccccc2CCC1S(=O)(=O)CC1CNC1.
What is the InChIKey of 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is BVFMYOZSBRANTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c17-14-13(20(18,19)9-10-7-15-8-10)6-5-11-3-1-2-4-12(11)16-14/h1-4,10,13,15H,5-9H2,(H,16,17).
What are the key properties of 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one?
3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 294.38 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azetidin-3-ylmethylsulfonyl)-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 103314607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).