ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate

C23H27ClN2O4S — CID 67422965

IUPACethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate
SMILESCCOC(=O)C1CC(N(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C23H27ClN2O4S/c1-2-30-23(27)22-17-20(14-15-25-22)26(16-6-9-18-7-4-3-5-8-18)31(28,29)21-12-10-19(24)11-13-21/h3-13,20,22,25H,2,14-17H2,1H3/b9-6+
InChIKeyNQHNLVQSVIISEY-RMKNXTFCSA-N
MW463.00 g/mol
LogP3.73
Rot. Bonds8

About ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate

ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate (PubChem CID 67422965) has the molecular formula C23H27ClN2O4S and a molecular weight of 463.00 g/mol. Its IUPAC name is ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate
PubChem CID67422965
Molecular FormulaC23H27ClN2O4S
Molecular Weight463.00 g/mol
Exact Mass462.14
IUPAC Nameethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate
SMILESCCOC(=O)C1CC(N(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CCN1
InChIInChI=1S/C23H27ClN2O4S/c1-2-30-23(27)22-17-20(14-15-25-22)26(16-6-9-18-7-4-3-5-8-18)31(28,29)21-12-10-19(24)11-13-21/h3-13,20,22,25H,2,14-17H2,1H3/b9-6+
InChIKeyNQHNLVQSVIISEY-RMKNXTFCSA-N
XLogP3.73
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.00
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate?
The IUPAC name of ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate (CID 67422965) is ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate?
The canonical SMILES for ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate is CCOC(=O)C1CC(N(C/C=C/c2ccccc2)S(=O)(=O)c2ccc(Cl)cc2)CCN1.
What is the InChIKey of ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate?
The InChIKey is NQHNLVQSVIISEY-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H27ClN2O4S/c1-2-30-23(27)22-17-20(14-15-25-22)26(16-6-9-18-7-4-3-5-8-18)31(28,29)21-12-10-19(24)11-13-21/h3-13,20,22,25H,2,14-17H2,1H3/b9-6+.
What are the key properties of ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate?
ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate has a molecular weight of 463.00 g/mol, XLogP of 3.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-chlorophenyl)sulfonyl-[(E)-3-phenylprop-2-enyl]amino]piperidine-2-carboxylate is sourced from PubChem (CID 67422965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).