3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane

C18H19FN2O4S — CID 90608906

IUPAC3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C18H19FN2O4S/c19-16-10-8-14(9-11-16)15-5-3-4-12-20(13-15)26(24,25)18-7-2-1-6-17(18)21(22)23/h1-2,6-11,15H,3-5,12-13H2
InChIKeyJNDMDVRHQOUEQB-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.69
Rot. Bonds4

About 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane

3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane (PubChem CID 90608906) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
PubChem CID90608906
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC(c2ccc(F)cc2)C1
InChIInChI=1S/C18H19FN2O4S/c19-16-10-8-14(9-11-16)15-5-3-4-12-20(13-15)26(24,25)18-7-2-1-6-17(18)21(22)23/h1-2,6-11,15H,3-5,12-13H2
InChIKeyJNDMDVRHQOUEQB-UHFFFAOYSA-N
XLogP3.69
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-1-[2-(trifluoromethoxy)phenyl]sulfonylazepane
CID 121146381
1-(2-nitrophenyl)sulfonylpiperidin-3-ol
CID 3785315
3-(4-fluorophenyl)-1-naphthalen-2-ylsulfonylazepane
CID 90608901
1-(2-nitrophenyl)sulfonyl-1,5-diazocane
CID 121014557
2-methyl-5-[1-(2-nitrophenyl)sulfonylpiperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
CID 121117644
3-(4-chlorophenyl)-1-(4-fluoro-2-methylphenyl)sulfonylazepane
CID 121146863
3-methyl-1-(2-nitrophenyl)sulfonylpiperazine;hydrochloride
CID 119981791
(2S)-2-(1,3-dioxolan-2-yl)-1-(2-nitrophenyl)sulfonylpiperidine
CID 52847334
3-(4-chlorophenyl)-1-(3,5-difluorophenyl)sulfonylazepane
CID 121146821
1-(2,5-dichlorophenyl)sulfonyl-3-phenylazepane
CID 121146241
1-(2-nitrophenyl)sulfonylpiperidine-4-carbaldehyde
CID 63845539
4-methylsulfonyl-1-(2-nitrophenyl)sulfonylpiperidine
CID 90585229

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane?
The IUPAC name of 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane (CID 90608906) is 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane.
What is the SMILES notation for 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane?
The canonical SMILES for 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCCCC(c2ccc(F)cc2)C1.
What is the InChIKey of 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane?
The InChIKey is JNDMDVRHQOUEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c19-16-10-8-14(9-11-16)15-5-3-4-12-20(13-15)26(24,25)18-7-2-1-6-17(18)21(22)23/h1-2,6-11,15H,3-5,12-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane?
3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane has a molecular weight of 378.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-(2-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 90608906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).