methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate

C24H20ClNO4S — CID 164677287

IUPACmethyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CCN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20ClNO4S/c1-18-5-15-23(16-6-18)31(28,29)26(22-13-11-21(25)12-14-22)17-3-4-19-7-9-20(10-8-19)24(27)30-2/h5-16H,17H2,1-2H3
InChIKeyHGJOZGLFLPMURT-UHFFFAOYSA-N
MW453.95 g/mol
LogP4.68
Rot. Bonds5

About methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate

methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate (PubChem CID 164677287) has the molecular formula C24H20ClNO4S and a molecular weight of 453.95 g/mol. Its IUPAC name is methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate
PubChem CID164677287
Molecular FormulaC24H20ClNO4S
Molecular Weight453.95 g/mol
Exact Mass453.08
IUPAC Namemethyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate
SMILESCOC(=O)c1ccc(C#CCN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C24H20ClNO4S/c1-18-5-15-23(16-6-18)31(28,29)26(22-13-11-21(25)12-14-22)17-3-4-19-7-9-20(10-8-19)24(27)30-2/h5-16H,17H2,1-2H3
InChIKeyHGJOZGLFLPMURT-UHFFFAOYSA-N
XLogP4.68
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.95
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate 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

3-[Benzyl(2-chlorophenyl)sulfamoyl]benzoic acid
CID 2385977
3-[Benzyl(4-chlorophenyl)sulfamoyl]benzoic acid
CID 2428434
4-([(3-Chloro-2-methylphenyl)(phenylsulfonyl)amino]methyl)benzoic acid
CID 1314337
2-{(4-Chlorobenzyl)[(4-methylphenyl)sulfonyl]amino}benzoic acid
CID 1884252
3-[(4-Chlorophenyl)(prop-2-en-1-yl)sulfamoyl]benzoic acid
CID 2344576
Methyl 4-{[(2-chlorophenyl)(methylsulfonyl)amino]methyl}benzoate
CID 2988831
methyl 4-[(2,5-difluoro-N-(4-fluorophenyl)sulfonylanilino)methyl]benzoate
CID 127030331
Ethyl 4-[(N-benzyl4-chlorobenzenesulfonamido)methyl]benzoate
CID 5012810
Ethyl 4-{[[(3-{[(4-chloro-2-fluorophenyl)amino]carbonyl}-4-fluorophenyl)sulfonyl](4-fluorobenzyl)amino]methyl}benzoate
CID 16034031
Methyl 4-chloro-2-((methylphenylamino)sulfonyl)benzoate
CID 24820534
5-Chloro-2-[(4-ethoxy-4-oxobutyl)[(4-methylphenyl)sulfonyl]amino]benzoic acid methyl ester
CID 45108225
Methyl 4-[(4-methylphenyl)sulfonyl-phenylcarbamoyl]benzoate
CID 154708301

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate (CID 164677287) is methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate is COC(=O)c1ccc(C#CCN(c2ccc(Cl)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate?
The InChIKey is HGJOZGLFLPMURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4S/c1-18-5-15-23(16-6-18)31(28,29)26(22-13-11-21(25)12-14-22)17-3-4-19-7-9-20(10-8-19)24(27)30-2/h5-16H,17H2,1-2H3.
What are the key properties of methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate?
methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate has a molecular weight of 453.95 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate is sourced from PubChem (CID 164677287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).