6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine

C26H23F2NO2S — CID 71483639

IUPAC6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine
SMILESCc1ccc(S(=O)(=O)N2CCC=CC(=C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H23F2NO2S/c1-19-5-15-25(16-6-19)32(30,31)29-17-3-2-4-22(18-29)26(20-7-11-23(27)12-8-20)21-9-13-24(28)14-10-21/h2,4-16H,3,17-18H2,1H3
InChIKeyVERXWKSEQFXHEP-UHFFFAOYSA-N
MW451.54 g/mol
LogP5.73
Rot. Bonds4

About 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine

6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine (PubChem CID 71483639) has the molecular formula C26H23F2NO2S and a molecular weight of 451.54 g/mol. Its IUPAC name is 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine.

Molecular Properties

Compound Name6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine
PubChem CID71483639
Molecular FormulaC26H23F2NO2S
Molecular Weight451.54 g/mol
Exact Mass451.14
IUPAC Name6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine
SMILESCc1ccc(S(=O)(=O)N2CCC=CC(=C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C26H23F2NO2S/c1-19-5-15-25(16-6-19)32(30,31)29-17-3-2-4-22(18-29)26(20-7-11-23(27)12-8-20)21-9-13-24(28)14-10-21/h2,4-16H,3,17-18H2,1H3
InChIKeyVERXWKSEQFXHEP-UHFFFAOYSA-N
XLogP5.73
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.54
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(4-fluorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438182
(5Z)-8,10-dimethoxy-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-2-benzazocine
CID 101430966
2-(4-methylphenyl)sulfonyl-1,3,4,7,8,9-hexahydrocyclohepta[c]pyridine
CID 11771127
4-[(5-methyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]benzoic acid
CID 106313430
1-(4-methylphenyl)sulfonyl-5-[(E)-2-phenylprop-1-enyl]-3,6-dihydro-2H-pyridine
CID 71483486
3-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 134960206
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(4-methylphenyl)ethanone
CID 9326847
(4Z)-2-(4-methylphenyl)sulfonyl-3,6,7,8,9,10-hexahydro-1H-cyclonona[c]pyrrole
CID 102377027
5-[2,2-bis(4-tert-butylphenyl)ethenyl]-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine
CID 71483484
(R)-(4-fluorophenyl)-[(3S)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridin-3-yl]methanol
CID 166441488
4-benzhydrylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 25147239
1-(2,5-difluorophenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377890

Frequently Asked Questions

What is the IUPAC name of 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine?
The IUPAC name of 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine (CID 71483639) is 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine.
What is the SMILES notation for 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine?
The canonical SMILES for 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine is Cc1ccc(S(=O)(=O)N2CCC=CC(=C(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine?
The InChIKey is VERXWKSEQFXHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2NO2S/c1-19-5-15-25(16-6-19)32(30,31)29-17-3-2-4-22(18-29)26(20-7-11-23(27)12-8-20)21-9-13-24(28)14-10-21/h2,4-16H,3,17-18H2,1H3.
What are the key properties of 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine?
6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine has a molecular weight of 451.54 g/mol, XLogP of 5.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis(4-fluorophenyl)methylidene]-1-(4-methylphenyl)sulfonyl-3,7-dihydro-2H-azepine is sourced from PubChem (CID 71483639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).