7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

C23H21F2NO2S — CID 46882714

IUPAC7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H21F2NO2S/c24-22-8-5-19(14-23(22)25)17-3-6-21(7-4-17)29(27,28)15-16-1-2-18-9-11-26-12-10-20(18)13-16/h1-8,13-14,26H,9-12,15H2
InChIKeyJYOJZLONKKFYQN-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.29
Rot. Bonds4

About 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine

7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 46882714) has the molecular formula C23H21F2NO2S and a molecular weight of 413.49 g/mol. Its IUPAC name is 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID46882714
Molecular FormulaC23H21F2NO2S
Molecular Weight413.49 g/mol
Exact Mass413.13
IUPAC Name7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESO=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)c(F)c2)cc1
InChIInChI=1S/C23H21F2NO2S/c24-22-8-5-19(14-23(22)25)17-3-6-21(7-4-17)29(27,28)15-16-1-2-18-9-11-26-12-10-20(18)13-16/h1-8,13-14,26H,9-12,15H2
InChIKeyJYOJZLONKKFYQN-UHFFFAOYSA-N
XLogP4.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine with MolForge

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Related Compounds

7-(phenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 42601405
3-[[(1R)-6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methylamino]propane-1-sulfonic acid
CID 46889352
7-(2-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573229
7-(3-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573230
7-(4-fluorophenylsulfonyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 44573231
7-[(4-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882672
7-[[4-(4-chlorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882712
7-[[4-(4-fluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882713
7-[(4-tert-butylphenyl)sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882710
7-(naphthalen-2-ylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 46882711
7-(phenylsulfonylmethyl)-2,3,4,5-tetrahydro-1H-benzo[d]azepine
CID 46882673
2-phenyl-N-[[1-phenyl-6-(trifluoromethylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]ethanamine
CID 18477087

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 46882714) is 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is O=S(=O)(Cc1ccc2c(c1)CCNCC2)c1ccc(-c2ccc(F)c(F)c2)cc1.
What is the InChIKey of 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is JYOJZLONKKFYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO2S/c24-22-8-5-19(14-23(22)25)17-3-6-21(7-4-17)29(27,28)15-16-1-2-18-9-11-26-12-10-20(18)13-16/h1-8,13-14,26H,9-12,15H2.
What are the key properties of 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine?
7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 413.49 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(3,4-difluorophenyl)phenyl]sulfonylmethyl]-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 46882714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).