ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate

C22H26FN3O5S — CID 3237728

IUPACethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H26FN3O5S/c1-2-31-22(28)26-13-11-19(12-14-26)25-21(27)17-5-3-16(4-6-17)15-24-32(29,30)20-9-7-18(23)8-10-20/h3-10,19,24H,2,11-15H2,1H3,(H,25,27)
InChIKeyKOYMQCUGJBHBDP-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.65
Rot. Bonds7

About ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate

ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate (PubChem CID 3237728) has the molecular formula C22H26FN3O5S and a molecular weight of 463.53 g/mol. Its IUPAC name is ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate
PubChem CID3237728
Molecular FormulaC22H26FN3O5S
Molecular Weight463.53 g/mol
Exact Mass463.16
IUPAC Nameethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1
InChIInChI=1S/C22H26FN3O5S/c1-2-31-22(28)26-13-11-19(12-14-26)25-21(27)17-5-3-16(4-6-17)15-24-32(29,30)20-9-7-18(23)8-10-20/h3-10,19,24H,2,11-15H2,1H3,(H,25,27)
InChIKeyKOYMQCUGJBHBDP-UHFFFAOYSA-N
XLogP2.65
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate (CID 3237728) is ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2ccc(CNS(=O)(=O)c3ccc(F)cc3)cc2)CC1.
What is the InChIKey of ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is KOYMQCUGJBHBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3O5S/c1-2-31-22(28)26-13-11-19(12-14-26)25-21(27)17-5-3-16(4-6-17)15-24-32(29,30)20-9-7-18(23)8-10-20/h3-10,19,24H,2,11-15H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 463.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-[[(4-fluorophenyl)sulfonylamino]methyl]benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 3237728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).