ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate

C21H24N2O5S — CID 1077711

IUPACethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-2-28-21(25)17-8-10-18(11-9-17)22-20(24)16-12-14-23(15-13-16)29(26,27)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,22,24)
InChIKeyCYFYNPPBOZZSBX-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.90
Rot. Bonds6

About ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate

ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 1077711) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate
PubChem CID1077711
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC Nameethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C21H24N2O5S/c1-2-28-21(25)17-8-10-18(11-9-17)22-20(24)16-12-14-23(15-13-16)29(26,27)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,22,24)
InChIKeyCYFYNPPBOZZSBX-UHFFFAOYSA-N
XLogP2.90
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate (CID 1077711) is ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is CYFYNPPBOZZSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-2-28-21(25)17-8-10-18(11-9-17)22-20(24)16-12-14-23(15-13-16)29(26,27)19-6-4-3-5-7-19/h3-11,16H,2,12-15H2,1H3,(H,22,24).
What are the key properties of ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate?
ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 416.50 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 1077711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).