methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate

C18H17NO4S — CID 53305373

IUPACmethyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CN(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17NO4S/c1-14-4-10-17(11-5-14)24(21,22)19(2)13-12-15-6-8-16(9-7-15)18(20)23-3/h4-11H,1-3H3
InChIKeyDILFYOYWCSKKJY-UHFFFAOYSA-N
MW343.40 g/mol
LogP2.41
Rot. Bonds3

About methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate

methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate (PubChem CID 53305373) has the molecular formula C18H17NO4S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
PubChem CID53305373
Molecular FormulaC18H17NO4S
Molecular Weight343.40 g/mol
Exact Mass343.09
IUPAC Namemethyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#CN(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C18H17NO4S/c1-14-4-10-17(11-5-14)24(21,22)19(2)13-12-15-6-8-16(9-7-15)18(20)23-3/h4-11H,1-3H3
InChIKeyDILFYOYWCSKKJY-UHFFFAOYSA-N
XLogP2.41
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
methyl 4-[3-(4-chloro-N-(4-methylphenyl)sulfonylanilino)prop-1-ynyl]benzoate
CID 164677287
methyl (2R)-2-[methyl-[4-[2-(4-methylphenyl)ethynyl]phenyl]sulfonylamino]propanoate
CID 67588444
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
methyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 35459995
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
CID 150173171
methyl 4-(2-methylsulfonylethynyl)benzoate
CID 175594903
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 4-[(4-methylbenzoyl)carbamoyl]benzoate
CID 175211628
methyl 4-[[methyl-[4-[methyl-(4-methylphenyl)sulfonylamino]benzoyl]amino]methyl]benzoate
CID 37417742
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate (CID 53305373) is methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate is COC(=O)c1ccc(C#CN(C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate?
The InChIKey is DILFYOYWCSKKJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4S/c1-14-4-10-17(11-5-14)24(21,22)19(2)13-12-15-6-8-16(9-7-15)18(20)23-3/h4-11H,1-3H3.
What are the key properties of methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate?
methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate has a molecular weight of 343.40 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate is sourced from PubChem (CID 53305373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).