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'}

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Related Compounds

methyl 3-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-4-methylbenzoate
CID 126414847
methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373
ethyl 4-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 30171209
N-[3-(4-chlorophenyl)prop-2-ynyl]-4-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 162406563
methyl 5-[(4-methoxycarbonyl-N-(4-methylphenyl)sulfonylanilino)methyl]-3-methylfuran-2-carboxylate
CID 38830145
N-(4-chlorophenyl)-2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 51345333
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879267
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
N-[(4-chlorophenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 3959248
propan-2-yl 2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetate
CID 50889833
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(4-methylphenyl)methyl]acetamide
CID 1338759
methyl 4-chloro-3-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzoate
CID 21371834

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).