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

C19H22N2O5S — CID 53096146

IUPAC2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-17-10-6-15(7-11-17)19-5-3-2-4-14-20(19)27(24,25)18-12-8-16(9-13-18)21(22)23/h6-13,19H,2-5,14H2,1H3
InChIKeyJWJPFMYBWUIOIZ-UHFFFAOYSA-N
MW390.46 g/mol
LogP3.91
Rot. Bonds5

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

2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane (PubChem CID 53096146) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
PubChem CID53096146
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Name2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane
SMILESCOc1ccc(C2CCCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H22N2O5S/c1-26-17-10-6-15(7-11-17)19-5-3-2-4-14-20(19)27(24,25)18-12-8-16(9-13-18)21(22)23/h6-13,19H,2-5,14H2,1H3
InChIKeyJWJPFMYBWUIOIZ-UHFFFAOYSA-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

(2S)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257339
(2R)-1-(benzenesulfonyl)-2-(4-methoxyphenyl)azepane
CID 38257342
(2R)-2-(4-methoxyphenyl)-1-(2-nitrophenyl)sulfonylazepane
CID 26545104
4-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzamide
CID 27304150
(2S)-2-(3,4-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 25472225
2-(2,5-dimethoxyphenyl)-1-(4-nitrophenyl)sulfonylpyrrolidine
CID 17404197
1-(4-bromophenyl)sulfonyl-2-(4-methoxyphenyl)pyrrolidine
CID 17486697
2-(4-methoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidine
CID 46799982
2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 53096130
(2S)-2-(3-fluorophenyl)-1-(4-methoxyphenyl)sulfonylazepane
CID 95078943
(2S)-2-(3-fluorophenyl)-1-(4-nitrophenyl)sulfonylazepane
CID 95078984
dimethyl 5-[(2R)-2-(4-methoxyphenyl)azepan-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 26545109

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane?
The IUPAC name of 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane (CID 53096146) is 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane.
What is the SMILES notation for 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane?
The canonical SMILES for 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane is COc1ccc(C2CCCCCN2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane?
The InChIKey is JWJPFMYBWUIOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-26-17-10-6-15(7-11-17)19-5-3-2-4-14-20(19)27(24,25)18-12-8-16(9-13-18)21(22)23/h6-13,19H,2-5,14H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane?
2-(4-methoxyphenyl)-1-(4-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 2-(4-methoxyphenyl)-1-(4-nitrophenyl)sulfonylazepane is sourced from PubChem (CID 53096146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).