3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one

C17H17NO3S — CID 158216956

IUPAC3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
SMILESO=C1CN(S(=O)(=O)Cc2ccccc2)CCc2ccccc21
InChIInChI=1S/C17H17NO3S/c19-17-12-18(11-10-15-8-4-5-9-16(15)17)22(20,21)13-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyGCTRIOVBYOOVQV-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.26
Rot. Bonds3

About 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one

3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one (PubChem CID 158216956) has the molecular formula C17H17NO3S and a molecular weight of 315.39 g/mol. Its IUPAC name is 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one.

Molecular Properties

Compound Name3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
PubChem CID158216956
Molecular FormulaC17H17NO3S
Molecular Weight315.39 g/mol
Exact Mass315.09
IUPAC Name3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one
SMILESO=C1CN(S(=O)(=O)Cc2ccccc2)CCc2ccccc21
InChIInChI=1S/C17H17NO3S/c19-17-12-18(11-10-15-8-4-5-9-16(15)17)22(20,21)13-14-6-2-1-3-7-14/h1-9H,10-13H2
InChIKeyGCTRIOVBYOOVQV-UHFFFAOYSA-N
XLogP2.26
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
The IUPAC name of 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one (CID 158216956) is 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one.
What is the SMILES notation for 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
The canonical SMILES for 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one is O=C1CN(S(=O)(=O)Cc2ccccc2)CCc2ccccc21.
What is the InChIKey of 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
The InChIKey is GCTRIOVBYOOVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO3S/c19-17-12-18(11-10-15-8-4-5-9-16(15)17)22(20,21)13-14-6-2-1-3-7-14/h1-9H,10-13H2.
What are the key properties of 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one?
3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one has a molecular weight of 315.39 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfonyl-2,4-dihydro-1H-3-benzazepin-5-one is sourced from PubChem (CID 158216956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).