1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine

C18H19NO4S — CID 122143404

IUPAC1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine
SMILESCOc1cccc(OC)c1S(=O)(=O)N1CCC=Cc2ccccc21
InChIInChI=1S/C18H19NO4S/c1-22-16-11-7-12-17(23-2)18(16)24(20,21)19-13-6-5-9-14-8-3-4-10-15(14)19/h3-5,7-12H,6,13H2,1-2H3
InChIKeyPZKNQBAUUJDGGH-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.32
Rot. Bonds4

About 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine

1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine (PubChem CID 122143404) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine
PubChem CID122143404
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine
SMILESCOc1cccc(OC)c1S(=O)(=O)N1CCC=Cc2ccccc21
InChIInChI=1S/C18H19NO4S/c1-22-16-11-7-12-17(23-2)18(16)24(20,21)19-13-6-5-9-14-8-3-4-10-15(14)19/h3-5,7-12H,6,13H2,1-2H3
InChIKeyPZKNQBAUUJDGGH-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 51169545
1-(2,6-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 4089180
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
1-[2-(3,6-dihydro-2H-pyridin-1-yl)-6-methoxyphenyl]ethanone
CID 114410228
2,6-dimethoxybenzenesulfonyl chloride;ethane
CID 155744790
1-(2-methoxyphenyl)-4-[(E)-prop-1-enyl]sulfonylpiperazine
CID 167833255
1-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydroindole
CID 2226308
4-(4,5-dimethoxy-2-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine
CID 39329827
[1-(2,6-dimethoxyphenyl)sulfonyl-3-methylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120777089
5-methoxy-1-methyl-2λ6,1-benzothiazine 2,2-dioxide
CID 58962342
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CID 139013412

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine?
The IUPAC name of 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine (CID 122143404) is 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine is COc1cccc(OC)c1S(=O)(=O)N1CCC=Cc2ccccc21.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine?
The InChIKey is PZKNQBAUUJDGGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-22-16-11-7-12-17(23-2)18(16)24(20,21)19-13-6-5-9-14-8-3-4-10-15(14)19/h3-5,7-12H,6,13H2,1-2H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine?
1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine has a molecular weight of 345.42 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)sulfonyl-2,3-dihydro-1-benzazepine is sourced from PubChem (CID 122143404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).