methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate

C20H21NO4S — CID 67588444

IUPACmethyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(C)S(=O)(=O)c1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H21NO4S/c1-15-5-7-17(8-6-15)9-10-18-11-13-19(14-12-18)26(23,24)21(3)16(2)20(22)25-4/h5-8,11-14,16H,1-4H3/t16-/m1/s1
InChIKeyCNRGEWVBDGOECP-MRXNPFEDSA-N
MW371.46 g/mol
LogP2.58
Rot. Bonds4

About methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate

methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate (PubChem CID 67588444) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
PubChem CID67588444
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Namemethyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](C)N(C)S(=O)(=O)c1ccc(C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C20H21NO4S/c1-15-5-7-17(8-6-15)9-10-18-11-13-19(14-12-18)26(23,24)21(3)16(2)20(22)25-4/h5-8,11-14,16H,1-4H3/t16-/m1/s1
InChIKeyCNRGEWVBDGOECP-MRXNPFEDSA-N
XLogP2.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate 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

methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373
tert-butyl (2R)-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 67588363
(2R)-2-[methyl-(4-prop-1-ynylphenyl)sulfonylamino]propanoic acid
CID 67588339
(2S)-3-methyl-2-[methyl-(4-methylphenyl)sulfonylamino]butanoic acid
CID 14236032
N,4-dimethyl-N-[(2S)-4-oxopentan-2-yl]benzenesulfonamide
CID 11391555
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
methyl (2S)-2-[2-cyclohexylideneethyl-(4-methylphenyl)sulfonylamino]propanoate
CID 102114938
methyl 2-[(4-methylphenyl)sulfonyl-propan-2-ylamino]acetate
CID 54942029
(2S)-2-(4-methylphenyl)sulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 9429388
(2S)-N-hydroxy-2-[[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonyl-[2-[(2-methylpropan-2-yl)oxy]ethyl]amino]-3-oxopropanamide
CID 173304207
dimethyl 2-[(4-methylphenyl)sulfonylamino]propanedioate
CID 11141140
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate (CID 67588444) is methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate is COC(=O)[C@@H](C)N(C)S(=O)(=O)c1ccc(C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
The InChIKey is CNRGEWVBDGOECP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-15-5-7-17(8-6-15)9-10-18-11-13-19(14-12-18)26(23,24)21(3)16(2)20(22)25-4/h5-8,11-14,16H,1-4H3/t16-/m1/s1.
What are the key properties of methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate?
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate has a molecular weight of 371.46 g/mol, XLogP of 2.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate is sourced from PubChem (CID 67588444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).