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

C18H19FN2O4S — CID 95078984

IUPAC(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O4S/c19-15-6-4-5-14(13-15)18-7-2-1-3-12-20(18)26(24,25)17-10-8-16(9-11-17)21(22)23/h4-6,8-11,13,18H,1-3,7,12H2/t18-/m0/s1
InChIKeyNZMSGALJDCOHBK-SFHVURJKSA-N
MW378.43 g/mol
LogP4.04
Rot. Bonds4

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

(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane (PubChem CID 95078984) has the molecular formula C18H19FN2O4S and a molecular weight of 378.43 g/mol. Its IUPAC name is (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
PubChem CID95078984
Molecular FormulaC18H19FN2O4S
Molecular Weight378.43 g/mol
Exact Mass378.10
IUPAC Name(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCC[C@H]2c2cccc(F)c2)cc1
InChIInChI=1S/C18H19FN2O4S/c19-15-6-4-5-14(13-15)18-7-2-1-3-12-20(18)26(24,25)17-10-8-16(9-11-17)21(22)23/h4-6,8-11,13,18H,1-3,7,12H2/t18-/m0/s1
InChIKeyNZMSGALJDCOHBK-SFHVURJKSA-N
XLogP4.04
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 ≤ 54.04
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

(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)azepane
CID 53096212
1-(4-fluorophenyl)sulfonyl-2-(3-methylphenyl)azepane
CID 53096117
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(2R)-2-(3-fluorophenyl)-1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)pyrrolidine
CID 51855630
(2S)-1-(3-chloro-4-fluorophenyl)sulfonyl-2-(3-fluorophenyl)pyrrolidine
CID 51856127
(2R)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072811
(2S)-1-ethylsulfonyl-2-(3-fluorophenyl)azepane
CID 93072812
2-[3-(bromomethyl)phenyl]-1-(4-fluorophenyl)sulfonylpiperidine
CID 68846672
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane?
The IUPAC name of (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane (CID 95078984) is (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane.
What is the SMILES notation for (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane?
The canonical SMILES for (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane is O=[N+]([O-])c1ccc(S(=O)(=O)N2CCCCC[C@H]2c2cccc(F)c2)cc1.
What is the InChIKey of (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane?
The InChIKey is NZMSGALJDCOHBK-SFHVURJKSA-N. The full InChI is InChI=1S/C18H19FN2O4S/c19-15-6-4-5-14(13-15)18-7-2-1-3-12-20(18)26(24,25)17-10-8-16(9-11-17)21(22)23/h4-6,8-11,13,18H,1-3,7,12H2/t18-/m0/s1.
What are the key properties of (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane?
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane has a molecular weight of 378.43 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 95078984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).