2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate

C22H27N3O7S — CID 31803031

IUPAC2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O7S/c1-23(2)33(29,30)19-9-7-18(8-10-19)31-15-16-32-22(26)17-11-13-24(14-12-17)20-5-3-4-6-21(20)25(27)28/h3-10,17H,11-16H2,1-2H3
InChIKeyJTGZTYYVSYNWAX-UHFFFAOYSA-N
MW477.54 g/mol
LogP2.68
Rot. Bonds9

About 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 31803031) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate
PubChem CID31803031
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC Name2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate
SMILESCN(C)S(=O)(=O)c1ccc(OCCOC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1
InChIInChI=1S/C22H27N3O7S/c1-23(2)33(29,30)19-9-7-18(8-10-19)31-15-16-32-22(26)17-11-13-24(14-12-17)20-5-3-4-6-21(20)25(27)28/h3-10,17H,11-16H2,1-2H3
InChIKeyJTGZTYYVSYNWAX-UHFFFAOYSA-N
XLogP2.68
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-pyrimidin-2-ylpiperidine-4-carboxylate
CID 55998172
N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 55812319
N-[2-(4-ethoxyphenoxy)ethyl]-1-(2-nitrophenyl)piperidine-4-carboxamide
CID 9022621
[2-(azepan-1-yl)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794254
[2-(cyclohexylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835754
[4-(difluoromethoxy)phenyl]methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 55975173
(4-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 46794243
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835572
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
(4-oxo-4-thiophen-2-ylbutyl) 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835485
(3-chlorophenyl)methyl 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835650

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate (CID 31803031) is 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate is CN(C)S(=O)(=O)c1ccc(OCCOC(=O)C2CCN(c3ccccc3[N+](=O)[O-])CC2)cc1.
What is the InChIKey of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is JTGZTYYVSYNWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-23(2)33(29,30)19-9-7-18(8-10-19)31-15-16-32-22(26)17-11-13-24(14-12-17)20-5-3-4-6-21(20)25(27)28/h3-10,17H,11-16H2,1-2H3.
What are the key properties of 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate?
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 477.54 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylsulfamoyl)phenoxy]ethyl 1-(2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 31803031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).