benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate

C21H24FN3O6S — CID 156637842

IUPACbenzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCC(F)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H24FN3O6S/c1-16(22)21(23-32(29,30)19-10-8-18(9-11-19)25(27)28)12-5-13-24(15-21)20(26)31-14-17-6-3-2-4-7-17/h2-4,6-11,16,23H,5,12-15H2,1H3
InChIKeyBQQDJSFTIKLDCT-UHFFFAOYSA-N
MW465.50 g/mol
LogP3.40
Rot. Bonds7

About benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate

benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 156637842) has the molecular formula C21H24FN3O6S and a molecular weight of 465.50 g/mol. Its IUPAC name is benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
PubChem CID156637842
Molecular FormulaC21H24FN3O6S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Namebenzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCC(F)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H24FN3O6S/c1-16(22)21(23-32(29,30)19-10-8-18(9-11-19)25(27)28)12-5-13-24(15-21)20(26)31-14-17-6-3-2-4-7-17/h2-4,6-11,16,23H,5,12-15H2,1H3
InChIKeyBQQDJSFTIKLDCT-UHFFFAOYSA-N
XLogP3.40
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate (CID 156637842) is benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate is CC(F)C1(NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is BQQDJSFTIKLDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O6S/c1-16(22)21(23-32(29,30)19-10-8-18(9-11-19)25(27)28)12-5-13-24(15-21)20(26)31-14-17-6-3-2-4-7-17/h2-4,6-11,16,23H,5,12-15H2,1H3.
What are the key properties of benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 465.50 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(1-fluoroethyl)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 156637842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).