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

C21H20N2O4S — CID 112988470

IUPACmethyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-7-13-18(14-8-15)28(25,26)23-17-11-9-16(10-12-17)22-20-6-4-3-5-19(20)21(24)27-2/h3-14,22-23H,1-2H3
InChIKeyQCYQKZYSSSKXMC-UHFFFAOYSA-N
MW396.47 g/mol
LogP4.33
Rot. Bonds6

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

methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate (PubChem CID 112988470) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
PubChem CID112988470
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Namemethyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate
SMILESCOC(=O)c1ccccc1Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C21H20N2O4S/c1-15-7-13-18(14-8-15)28(25,26)23-17-11-9-16(10-12-17)22-20-6-4-3-5-19(20)21(24)27-2/h3-14,22-23H,1-2H3
InChIKeyQCYQKZYSSSKXMC-UHFFFAOYSA-N
XLogP4.33
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-[4-(dimethylsulfamoylamino)anilino]benzoate
CID 112988468
methyl 2-[(4-iodophenyl)sulfonylamino]benzoate
CID 43423372
methyl 2-methyl-3-[[2-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 2980517
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
methyl 2-[4-(butylsulfonylamino)anilino]benzoate
CID 112988467
[4-[2-[(4-methylphenyl)sulfonylamino]anilino]phenyl] benzoate
CID 150106631
methyl 2-(4-acetamidoanilino)benzoate
CID 112988409
methyl 2-amino-3-(4-methylanilino)benzoate
CID 113332500
1-N-methyl-4-N-[2-(4-methylanilino)phenyl]benzene-1,4-disulfonamide
CID 39977625
methyl 3-chloro-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 169373285
N-[4-[[4-(4-methylanilino)phenyl]sulfamoyl]phenyl]acetamide
CID 112986068

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate?
The IUPAC name of methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate (CID 112988470) is methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate.
What is the SMILES notation for methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate?
The canonical SMILES for methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate is COC(=O)c1ccccc1Nc1ccc(NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate?
The InChIKey is QCYQKZYSSSKXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-15-7-13-18(14-8-15)28(25,26)23-17-11-9-16(10-12-17)22-20-6-4-3-5-19(20)21(24)27-2/h3-14,22-23H,1-2H3.
What are the key properties of methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate?
methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-methylphenyl)sulfonylamino]anilino]benzoate is sourced from PubChem (CID 112988470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).