ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate

C21H22ClNO5S — CID 134949149

IUPACethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
SMILESC=C(C(C)=O)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c1-5-28-20(25)21(15(3)16(4)24,17-8-10-18(22)11-9-17)23-29(26,27)19-12-6-14(2)7-13-19/h6-13,23H,3,5H2,1-2,4H3/t21-/m0/s1
InChIKeyDEGNNPFKGQLAOW-NRFANRHFSA-N
MW435.93 g/mol
LogP3.53
Rot. Bonds8

About ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate

ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate (PubChem CID 134949149) has the molecular formula C21H22ClNO5S and a molecular weight of 435.93 g/mol. Its IUPAC name is ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
PubChem CID134949149
Molecular FormulaC21H22ClNO5S
Molecular Weight435.93 g/mol
Exact Mass435.09
IUPAC Nameethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate
SMILESC=C(C(C)=O)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)c1ccc(Cl)cc1
InChIInChI=1S/C21H22ClNO5S/c1-5-28-20(25)21(15(3)16(4)24,17-8-10-18(22)11-9-17)23-29(26,27)19-12-6-14(2)7-13-19/h6-13,23H,3,5H2,1-2,4H3/t21-/m0/s1
InChIKeyDEGNNPFKGQLAOW-NRFANRHFSA-N
XLogP3.53
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.93
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxo-2-phenylhexanoate
CID 134949166
ethyl 2-[(4-methylphenyl)sulfonylamino]-2-(trifluoromethyl)butanoate
CID 5248244
ethyl 2-bis(ethylperoxy)phosphoryl-3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 91872802
N-[1-bromo-2-(4-chlorophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 11774034
ethyl 2-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]acetate
CID 24777338
ethyl N-[(1S)-1-(4-chlorophenyl)-2-methylidene-3-oxobutyl]-N-(4-methylphenyl)sulfonylcarbamate
CID 54771217
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpent-4-enoic acid
CID 103974766
[1,3-diamino-2-(4-chlorophenyl)propan-2-yl] 4-methylbenzenesulfonate
CID 57152218
N-(4-chlorophenyl)sulfonyl-4-methylbenzenesulfonamide
CID 10593652
ethyl 3,3,3-trifluoro-2-[(4-methylphenyl)sulfonylamino]-2-phenylmethoxypropanoate
CID 3567506
ethyl 2,2-dichloro-2-(4-methylphenyl)acetate
CID 54230467

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate?
The IUPAC name of ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate (CID 134949149) is ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate.
What is the SMILES notation for ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate?
The canonical SMILES for ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate is C=C(C(C)=O)[C@@](NS(=O)(=O)c1ccc(C)cc1)(C(=O)OCC)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate?
The InChIKey is DEGNNPFKGQLAOW-NRFANRHFSA-N. The full InChI is InChI=1S/C21H22ClNO5S/c1-5-28-20(25)21(15(3)16(4)24,17-8-10-18(22)11-9-17)23-29(26,27)19-12-6-14(2)7-13-19/h6-13,23H,3,5H2,1-2,4H3/t21-/m0/s1.
What are the key properties of ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate?
ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate has a molecular weight of 435.93 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(4-chlorophenyl)-3-methylidene-2-[(4-methylphenyl)sulfonylamino]-4-oxopentanoate is sourced from PubChem (CID 134949149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).