1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone

C24H22FNO4S — CID 58147315

IUPAC1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C24H22FNO4S/c25-22-8-6-17(7-9-22)19-2-1-3-23(15-19)31(29,30)26-12-10-18-4-5-21(24(28)16-27)14-20(18)11-13-26/h1-9,14-15,27H,10-13,16H2
InChIKeyULQGPNDSBHEPSI-UHFFFAOYSA-N
MW439.51 g/mol
LogP3.46
Rot. Bonds5

About 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone

1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone (PubChem CID 58147315) has the molecular formula C24H22FNO4S and a molecular weight of 439.51 g/mol. Its IUPAC name is 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
PubChem CID58147315
Molecular FormulaC24H22FNO4S
Molecular Weight439.51 g/mol
Exact Mass439.13
IUPAC Name1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2
InChIInChI=1S/C24H22FNO4S/c25-22-8-6-17(7-9-22)19-2-1-3-23(15-19)31(29,30)26-12-10-18-4-5-21(24(28)16-27)14-20(18)11-13-26/h1-9,14-15,27H,10-13,16H2
InChIKeyULQGPNDSBHEPSI-UHFFFAOYSA-N
XLogP3.46
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone with MolForge

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Related Compounds

3-[3-(4-fluorophenyl)phenyl]sulfonyl-N-hydroxy-1,2,4,5-tetrahydro-3-benzazepine-7-carboxamide
CID 87220054
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CID 58147270
3-[(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoic acid
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(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
1-[3-[(4-fluorophenyl)methyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-3-[1-[(4-phenylphenyl)methyl]piperidin-4-yl]propan-1-one
CID 18620639
[3-(4-fluorophenyl)phenyl]sulfonylazanide
CID 143427980
N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-4-phenylbenzamide
CID 29196125
1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione
CID 51126027
1-[3-(4-ethyl-3-fluorophenyl)phenyl]sulfonyl-4-methylpiperazine
CID 130252631
1-(4-fluorophenyl)-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 23857270
2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 17492761
N-(3-piperidin-1-ylsulfonylphenyl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 166192033

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone?
The IUPAC name of 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone (CID 58147315) is 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone is O=C(CO)c1ccc2c(c1)CCN(S(=O)(=O)c1cccc(-c3ccc(F)cc3)c1)CC2.
What is the InChIKey of 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone?
The InChIKey is ULQGPNDSBHEPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4S/c25-22-8-6-17(7-9-22)19-2-1-3-23(15-19)31(29,30)26-12-10-18-4-5-21(24(28)16-27)14-20(18)11-13-26/h1-9,14-15,27H,10-13,16H2.
What are the key properties of 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone?
1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone has a molecular weight of 439.51 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-fluorophenyl)phenyl]sulfonyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-2-hydroxyethanone is sourced from PubChem (CID 58147315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).