[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

C22H27N3O6S — CID 55335789

IUPAC[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCC(C)(CNC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCCC1
InChIInChI=1S/C22H27N3O6S/c1-22(2,24-13-4-3-5-14-24)16-23-21(26)17-9-11-19(12-10-17)31-32(29,30)20-8-6-7-18(15-20)25(27)28/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,23,26)
InChIKeyFJQDKNCHTSKEGE-UHFFFAOYSA-N
MW461.54 g/mol
LogP3.36
Rot. Bonds8

About [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate

[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (PubChem CID 55335789) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.

Molecular Properties

Compound Name[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
PubChem CID55335789
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
SMILESCC(C)(CNC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCCC1
InChIInChI=1S/C22H27N3O6S/c1-22(2,24-13-4-3-5-14-24)16-23-21(26)17-9-11-19(12-10-17)31-32(29,30)20-8-6-7-18(15-20)25(27)28/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,23,26)
InChIKeyFJQDKNCHTSKEGE-UHFFFAOYSA-N
XLogP3.36
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

4-(3-nitrophenyl)sulfonyloxybenzoic acid
CID 2384568
[4-[[1-(ethylcarbamoyl)cyclohexyl]carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55967538
[4-[methyl(2-pyrrolidin-1-ylethyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 56509611
[4-(4-benzoylpiperazine-1-carbonyl)phenyl] 3-nitrobenzenesulfonate
CID 31188132
[4-[(3-fluorophenyl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 55577153
[4-[3-(3,5-dimethylpyrazol-1-yl)propylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 30288599
[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 46441595
[4-[(4-ethylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26412704
[4-[(4-carbamoylphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26252851
[4-[4-[(2-methylphenyl)methyl]piperazine-1-carbonyl]phenyl] 3-nitrobenzenesulfonate
CID 43017390
4-[(2-methylphenyl)sulfamoyl]-N-(2-methyl-2-piperidin-1-ylpropyl)benzamide
CID 17461919
[4-[(3,4-dimethoxyphenyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 26364572

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The IUPAC name of [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate (CID 55335789) is [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate.
What is the SMILES notation for [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The canonical SMILES for [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is CC(C)(CNC(=O)c1ccc(OS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1)N1CCCCC1.
What is the InChIKey of [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
The InChIKey is FJQDKNCHTSKEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-22(2,24-13-4-3-5-14-24)16-23-21(26)17-9-11-19(12-10-17)31-32(29,30)20-8-6-7-18(15-20)25(27)28/h6-12,15H,3-5,13-14,16H2,1-2H3,(H,23,26).
What are the key properties of [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate?
[4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate has a molecular weight of 461.54 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methyl-2-piperidin-1-ylpropyl)carbamoyl]phenyl] 3-nitrobenzenesulfonate is sourced from PubChem (CID 55335789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).