ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate

C22H27NO4S — CID 156772253

IUPACethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate
SMILESCC=C(C(=O)OCC)C(CCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S/c1-4-20(22(24)27-5-2)21(16-13-18-9-7-6-8-10-18)23-28(25,26)19-14-11-17(3)12-15-19/h4,6-12,14-15,21,23H,5,13,16H2,1-3H3
InChIKeySLZKJKGCUKBECU-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.78
Rot. Bonds9

About ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate

ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate (PubChem CID 156772253) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate.

Molecular Properties

Compound Nameethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate
PubChem CID156772253
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Nameethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate
SMILESCC=C(C(=O)OCC)C(CCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO4S/c1-4-20(22(24)27-5-2)21(16-13-18-9-7-6-8-10-18)23-28(25,26)19-14-11-17(3)12-15-19/h4,6-12,14-15,21,23H,5,13,16H2,1-3H3
InChIKeySLZKJKGCUKBECU-UHFFFAOYSA-N
XLogP3.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[(3S)-4-oxo-1-phenylpentan-3-yl]benzenesulfonamide
CID 71199596
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl fluoride
CID 175585401
4-[(1-amino-1-oxo-4-phenylbutan-2-yl)sulfamoyl]benzamide
CID 18513137
ethyl 2-[(R)-[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 13360721
benzyl (2R)-4-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoate
CID 12819533
ethyl 2-[[(4-methylphenyl)sulfonylamino]-phenylmethyl]prop-2-enoate
CID 11089671
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
3-methylbut-2-enyl 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 10715259
ethyl (2R)-2-[(4-methylphenyl)sulfonylamino]-2-phenylacetate
CID 67891408
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
N-[(1R)-1-(4-hydroxyphenyl)-3-phenylpropyl]-4-methylbenzenesulfonamide
CID 134955383

Frequently Asked Questions

What is the IUPAC name of ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate?
The IUPAC name of ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate (CID 156772253) is ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate.
What is the SMILES notation for ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate?
The canonical SMILES for ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate is CC=C(C(=O)OCC)C(CCc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate?
The InChIKey is SLZKJKGCUKBECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-20(22(24)27-5-2)21(16-13-18-9-7-6-8-10-18)23-28(25,26)19-14-11-17(3)12-15-19/h4,6-12,14-15,21,23H,5,13,16H2,1-3H3.
What are the key properties of ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate?
ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate has a molecular weight of 401.53 g/mol, XLogP of 3.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethylidene-3-[(4-methylphenyl)sulfonylamino]-5-phenylpentanoate is sourced from PubChem (CID 156772253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).