2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one

C20H22N2O3S — CID 54263617

IUPAC2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one
SMILESCc1ccccc1S(=O)(=O)N1C(=CN(C)C)CCC(=O)c2ccccc21
InChIInChI=1S/C20H22N2O3S/c1-15-8-4-7-11-20(15)26(24,25)22-16(14-21(2)3)12-13-19(23)17-9-5-6-10-18(17)22/h4-11,14H,12-13H2,1-3H3
InChIKeyRFFGCUUJVYSEFT-UHFFFAOYSA-N
MW370.47 g/mol
LogP3.57
Rot. Bonds3

About 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one

2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one (PubChem CID 54263617) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one.

Molecular Properties

Compound Name2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one
PubChem CID54263617
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one
SMILESCc1ccccc1S(=O)(=O)N1C(=CN(C)C)CCC(=O)c2ccccc21
InChIInChI=1S/C20H22N2O3S/c1-15-8-4-7-11-20(15)26(24,25)22-16(14-21(2)3)12-13-19(23)17-9-5-6-10-18(17)22/h4-11,14H,12-13H2,1-3H3
InChIKeyRFFGCUUJVYSEFT-UHFFFAOYSA-N
XLogP3.57
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one?
The IUPAC name of 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one (CID 54263617) is 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one.
What is the SMILES notation for 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one?
The canonical SMILES for 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one is Cc1ccccc1S(=O)(=O)N1C(=CN(C)C)CCC(=O)c2ccccc21.
What is the InChIKey of 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one?
The InChIKey is RFFGCUUJVYSEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-15-8-4-7-11-20(15)26(24,25)22-16(14-21(2)3)12-13-19(23)17-9-5-6-10-18(17)22/h4-11,14H,12-13H2,1-3H3.
What are the key properties of 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one?
2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one has a molecular weight of 370.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylaminomethylidene)-1-(2-methylphenyl)sulfonyl-3,4-dihydro-1-benzazepin-5-one is sourced from PubChem (CID 54263617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).