(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane

C19H22N2O5S — CID 26545104

IUPAC(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
SMILESCOc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O5S/c1-26-16-12-10-15(11-13-16)17-7-3-2-6-14-20(17)27(24,25)19-9-5-4-8-18(19)21(22)23/h4-5,8-13,17H,2-3,6-7,14H2,1H3/t17-/m1/s1
InChIKeyFGLIRIZENUWQPU-QGZVFWFLSA-N
MW390.46 g/mol
LogP3.91
Rot. Bonds5

About (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane

(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane (PubChem CID 26545104) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
PubChem CID26545104
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
SMILESCOc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H22N2O5S/c1-26-16-12-10-15(11-13-16)17-7-3-2-6-14-20(17)27(24,25)19-9-5-4-8-18(19)21(22)23/h4-5,8-13,17H,2-3,6-7,14H2,1H3/t17-/m1/s1
InChIKeyFGLIRIZENUWQPU-QGZVFWFLSA-N
XLogP3.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-fluorophenyl)sulfonyl-2-(4-methoxyphenyl)azepane
CID 53096243
(2R)-2-(4-methylphenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 51856140
2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 53096146
(2R)-2-(3-methylphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 95079015
(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2S)-2-(5-methylfuran-2-yl)-1-(2-nitrophenyl)sulfonylpyrrolidine
CID 125130143
(2S)-1-(2-nitrophenyl)sulfonyl-2-thiophen-2-ylazepane
CID 92502849
N-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethyl]-2-nitrobenzenesulfonamide
CID 90608973
(2S)-2-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)sulfonylazepane
CID 95078922
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
(2S)-1-(2-fluorophenyl)sulfonyl-2-(4-methylphenyl)azepane
CID 95079257

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane?
The IUPAC name of (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane (CID 26545104) is (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane.
What is the SMILES notation for (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane?
The canonical SMILES for (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane is COc1ccc([C@H]2CCCCCN2S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane?
The InChIKey is FGLIRIZENUWQPU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-16-12-10-15(11-13-16)17-7-3-2-6-14-20(17)27(24,25)19-9-5-4-8-18(19)21(22)23/h4-5,8-13,17H,2-3,6-7,14H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane?
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane has a molecular weight of 390.46 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 26545104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).