methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate

C21H23NO4S — CID 134875246

IUPACmethyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
SMILESCOC(=O)C#CCCN(C#CC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4S/c1-18-11-13-20(14-12-18)27(24,25)22(16-7-6-10-21(23)26-2)17-15-19-8-4-3-5-9-19/h8,11-14H,3-5,7,9,16H2,1-2H3
InChIKeyCSHFGVSDHORARQ-UHFFFAOYSA-N
MW385.49 g/mol
LogP3.01
Rot. Bonds4

About methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate

methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate (PubChem CID 134875246) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate.

Molecular Properties

Compound Namemethyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
PubChem CID134875246
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Namemethyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate
SMILESCOC(=O)C#CCCN(C#CC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H23NO4S/c1-18-11-13-20(14-12-18)27(24,25)22(16-7-6-10-21(23)26-2)17-15-19-8-4-3-5-9-19/h8,11-14H,3-5,7,9,16H2,1-2H3
InChIKeyCSHFGVSDHORARQ-UHFFFAOYSA-N
XLogP3.01
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
The IUPAC name of methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate (CID 134875246) is methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate.
What is the SMILES notation for methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
The canonical SMILES for methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate is COC(=O)C#CCCN(C#CC1=CCCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
The InChIKey is CSHFGVSDHORARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-18-11-13-20(14-12-18)27(24,25)22(16-7-6-10-21(23)26-2)17-15-19-8-4-3-5-9-19/h8,11-14H,3-5,7,9,16H2,1-2H3.
What are the key properties of methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate?
methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate has a molecular weight of 385.49 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(cyclohexen-1-yl)ethynyl-(4-methylphenyl)sulfonylamino]pent-2-ynoate is sourced from PubChem (CID 134875246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).