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

C23H19NO4S — CID 150173171

IUPACmethyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19NO4S/c1-17-7-15-21(16-8-17)29(26,27)24-22-6-4-3-5-19(22)12-9-18-10-13-20(14-11-18)23(25)28-2/h3-8,10-11,13-16,24H,1-2H3
InChIKeyFJVYLTCRAHTZNW-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.98
Rot. Bonds4

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

methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate (PubChem CID 150173171) has the molecular formula C23H19NO4S and a molecular weight of 405.48 g/mol. Its IUPAC name is methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
PubChem CID150173171
Molecular FormulaC23H19NO4S
Molecular Weight405.48 g/mol
Exact Mass405.10
IUPAC Namemethyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C23H19NO4S/c1-17-7-15-21(16-8-17)29(26,27)24-22-6-4-3-5-19(22)12-9-18-10-13-20(14-11-18)23(25)28-2/h3-8,10-11,13-16,24H,1-2H3
InChIKeyFJVYLTCRAHTZNW-UHFFFAOYSA-N
XLogP3.98
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(2-formamidophenyl)ethynyl]benzoate
CID 44521601
N-[2-(3-hydroxyprop-1-ynyl)phenyl]-4-methylbenzenesulfonamide
CID 60813404
ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
3,4-dimethyl-N-[2-(2-phenylethynyl)phenyl]benzenesulfonamide
CID 175468998
methyl 4-[(2-carbamoylphenyl)sulfamoyl]benzoate
CID 17485240
4-[2-[2-[(4-methoxynaphthalen-2-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150613535
methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
N-[2-[2-(2-azidophenyl)ethynyl]phenyl]-4-methylbenzenesulfonamide
CID 132505957
4-[2-[2-[(4-methylnaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoic acid
CID 150025753
methanol;methyl 4-methylbenzoate;toluene
CID 142226695
[4-[2-[2-[(4-methoxy-5,6,7,8-tetrahydronaphthalen-1-yl)sulfonylamino]phenyl]ethynyl]benzoyl] 2-methyl-4-[2-[2-(naphthalen-2-ylsulfonylamino)phenyl]ethynyl]benzoate
CID 154941038

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate (CID 150173171) is methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2ccccc2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate?
The InChIKey is FJVYLTCRAHTZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4S/c1-17-7-15-21(16-8-17)29(26,27)24-22-6-4-3-5-19(22)12-9-18-10-13-20(14-11-18)23(25)28-2/h3-8,10-11,13-16,24H,1-2H3.
What are the key properties of methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate?
methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate has a molecular weight of 405.48 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]ethynyl]benzoate is sourced from PubChem (CID 150173171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).