ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate

C24H28N2O6S — CID 71904016

IUPACethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H28N2O6S/c1-3-32-24(28)19-9-5-6-10-20(19)25-23(27)14-12-18-11-13-21(31-2)22(17-18)33(29,30)26-15-7-4-8-16-26/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,25,27)
InChIKeyDESDXSKYDGQLII-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.70
Rot. Bonds8

About ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate

ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate (PubChem CID 71904016) has the molecular formula C24H28N2O6S and a molecular weight of 472.56 g/mol. Its IUPAC name is ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
PubChem CID71904016
Molecular FormulaC24H28N2O6S
Molecular Weight472.56 g/mol
Exact Mass472.17
IUPAC Nameethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C24H28N2O6S/c1-3-32-24(28)19-9-5-6-10-20(19)25-23(27)14-12-18-11-13-21(31-2)22(17-18)33(29,30)26-15-7-4-8-16-26/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,25,27)
InChIKeyDESDXSKYDGQLII-UHFFFAOYSA-N
XLogP3.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-ethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 6213234
(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)-N-phenylprop-2-enamide
CID 2598603
ethyl 2-[[(E)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 1364440
ethyl 2-[[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 1219697
N-(2,4-dimethylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801885
(E)-N-(2-fluoro-5-methylphenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 26682263
N-(2-ethylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4800980
ethyl 2-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoylamino]benzoate
CID 139840019
N-(1H-benzimidazol-2-yl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4812617
N-(3-bromophenyl)-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4801360
(E)-N-(2-tert-butylphenyl)-3-(4-methoxy-3-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 2117973
(E)-N-[(2-fluorophenyl)methyl]-3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 16610205

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate?
The IUPAC name of ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate (CID 71904016) is ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate.
What is the SMILES notation for ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate?
The canonical SMILES for ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate is CCOC(=O)c1ccccc1NC(=O)C=Cc1ccc(OC)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate?
The InChIKey is DESDXSKYDGQLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S/c1-3-32-24(28)19-9-5-6-10-20(19)25-23(27)14-12-18-11-13-21(31-2)22(17-18)33(29,30)26-15-7-4-8-16-26/h5-6,9-14,17H,3-4,7-8,15-16H2,1-2H3,(H,25,27).
What are the key properties of ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate?
ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate has a molecular weight of 472.56 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)prop-2-enoylamino]benzoate is sourced from PubChem (CID 71904016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).