1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one

C17H24N2O3S — CID 119055284

IUPAC1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2C
InChIInChI=1S/C17H24N2O3S/c1-13-6-3-4-11-19(13)23(21,22)15-9-10-16-14(12-15)7-5-8-17(20)18(16)2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyGAHDACNGIHJJHW-UHFFFAOYSA-N
MW336.46 g/mol
LogP2.55
Rot. Bonds2

About 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one

1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one (PubChem CID 119055284) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one.

Molecular Properties

Compound Name1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one
PubChem CID119055284
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one
SMILESCC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2C
InChIInChI=1S/C17H24N2O3S/c1-13-6-3-4-11-19(13)23(21,22)15-9-10-16-14(12-15)7-5-8-17(20)18(16)2/h9-10,12-13H,3-8,11H2,1-2H3
InChIKeyGAHDACNGIHJJHW-UHFFFAOYSA-N
XLogP2.55
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
CID 94602506
1-[6-(2-methylpiperidin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 15997303
1-[4-(2-methylpyrrolidin-1-yl)sulfonylphenyl]piperidine-2,6-dione
CID 110728255
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-1-methyl-3,4-dihydroquinolin-2-one
CID 95756856
6-(3,5-dimethylpiperidin-1-yl)sulfonyl-1-methyl-3,4-dihydroquinolin-2-one
CID 71691319
1-(3,4-difluorophenyl)sulfonyl-2-methylpiperidine
CID 3701058
2-(2-methylpiperidin-1-yl)sulfonylanthracene-9,10-dione
CID 3801619
1-[4-(2-methylpiperidin-1-yl)sulfonylphenyl]azetidin-2-one
CID 71653935
1-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]-6-[(2R)-2-methylpiperidin-1-yl]sulfonyl-3,4-dihydroquinolin-2-one
CID 93058972
(2S)-2-methyl-1-(4-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperidine
CID 1168281
2-methyl-1-naphthalen-2-ylsulfonylpiperidine
CID 3745150
5-[(2S)-2-methylpiperidin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 8778115

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one?
The IUPAC name of 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one (CID 119055284) is 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one.
What is the SMILES notation for 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one?
The canonical SMILES for 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one is CC1CCCCN1S(=O)(=O)c1ccc2c(c1)CCCC(=O)N2C.
What is the InChIKey of 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one?
The InChIKey is GAHDACNGIHJJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-13-6-3-4-11-19(13)23(21,22)15-9-10-16-14(12-15)7-5-8-17(20)18(16)2/h9-10,12-13H,3-8,11H2,1-2H3.
What are the key properties of 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one?
1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one has a molecular weight of 336.46 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-(2-methylpiperidin-1-yl)sulfonyl-4,5-dihydro-3H-1-benzazepin-2-one is sourced from PubChem (CID 119055284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).