3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane

C18H18ClF2NO2S — CID 121146821

IUPAC3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H18ClF2NO2S/c19-15-6-4-13(5-7-15)14-3-1-2-8-22(12-14)25(23,24)18-10-16(20)9-17(21)11-18/h4-7,9-11,14H,1-3,8,12H2
InChIKeyJYUCQBGZJSHREJ-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.58
Rot. Bonds3

About 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane

3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane (PubChem CID 121146821) has the molecular formula C18H18ClF2NO2S and a molecular weight of 385.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
PubChem CID121146821
Molecular FormulaC18H18ClF2NO2S
Molecular Weight385.86 g/mol
Exact Mass385.07
IUPAC Name3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
SMILESO=S(=O)(c1cc(F)cc(F)c1)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C18H18ClF2NO2S/c19-15-6-4-13(5-7-15)14-3-1-2-8-22(12-14)25(23,24)18-10-16(20)9-17(21)11-18/h4-7,9-11,14H,1-3,8,12H2
InChIKeyJYUCQBGZJSHREJ-UHFFFAOYSA-N
XLogP4.58
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chlorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 121146815
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
3-(4-chlorophenyl)-N,N-dimethylazepane-1-sulfonamide
CID 121146773
1-(3,4-difluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147289
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
1-(3-fluorophenyl)sulfonyl-3-(4-methoxyphenyl)azepane
CID 121147259
3-(4-chlorophenyl)-1-[(2-fluorophenyl)methylsulfonyl]azepane
CID 121146847
6-[3-(4-fluorophenyl)azepan-1-yl]sulfonyl-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-11-one
CID 121146387
1-(4-chlorophenyl)sulfonyl-N-(3,5-difluorophenyl)piperidine-3-carboxamide
CID 24626184
3-(4-chlorophenyl)-1-(5-ethylthiophen-2-yl)sulfonylazepane
CID 121146791
1-(3,5-difluorophenyl)sulfonyl-3-(1H-pyrazol-4-yl)piperidine
CID 86769473

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane?
The IUPAC name of 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane (CID 121146821) is 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane.
What is the SMILES notation for 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane?
The canonical SMILES for 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane is O=S(=O)(c1cc(F)cc(F)c1)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane?
The InChIKey is JYUCQBGZJSHREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClF2NO2S/c19-15-6-4-13(5-7-15)14-3-1-2-8-22(12-14)25(23,24)18-10-16(20)9-17(21)11-18/h4-7,9-11,14H,1-3,8,12H2.
What are the key properties of 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane?
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane has a molecular weight of 385.86 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane is sourced from PubChem (CID 121146821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).