methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate

C22H22N2O6S2 — CID 158009702

IUPACmethyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)c(CS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N2O6S2/c1-15-3-8-19(9-4-15)31(26,27)14-17-13-16(22(25)30-2)5-12-21(17)24-32(28,29)20-10-6-18(23)7-11-20/h3-13,24H,14,23H2,1-2H3
InChIKeyHYQZQXNATDAZTC-UHFFFAOYSA-N
MW474.56 g/mol
LogP3.14
Rot. Bonds7

About methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate

methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate (PubChem CID 158009702) has the molecular formula C22H22N2O6S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate
PubChem CID158009702
Molecular FormulaC22H22N2O6S2
Molecular Weight474.56 g/mol
Exact Mass474.09
IUPAC Namemethyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)c(CS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H22N2O6S2/c1-15-3-8-19(9-4-15)31(26,27)14-17-13-16(22(25)30-2)5-12-21(17)24-32(28,29)20-10-6-18(23)7-11-20/h3-13,24H,14,23H2,1-2H3
InChIKeyHYQZQXNATDAZTC-UHFFFAOYSA-N
XLogP3.14
TPSA132.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate with MolForge

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Related Compounds

ethane;methyl 3,4-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 144649558
methyl 3,4-diamino-2,5-bis[(4-methylphenyl)sulfonylamino]benzoate
CID 118497707
methyl 3-[(4-methoxycarbonylphenyl)sulfonylamino]-4-methylbenzoate
CID 24510050
methyl 3-methyl-4-[(4-methylsulfonylphenyl)sulfonylamino]benzoate
CID 25469548
methyl 4-[(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 36525556
methyl 3-[[3-methyl-4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]benzoate
CID 19061768
ethyl 5-methyl-2-[(4-methylphenyl)sulfonylamino]benzoate
CID 150114167
methyl 2,3-difluoro-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372369
methyl 4-[(4-fluorophenyl)sulfonylamino]-3-methoxybenzoate
CID 18629030
methyl 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 807062
tert-butyl 3-hydroxy-4-[(4-methylphenyl)sulfonylamino]benzoate
CID 169372622
N-(5-amino-2-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 154116632

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate?
The IUPAC name of methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate (CID 158009702) is methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate?
The canonical SMILES for methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate is COC(=O)c1ccc(NS(=O)(=O)c2ccc(N)cc2)c(CS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate?
The InChIKey is HYQZQXNATDAZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S2/c1-15-3-8-19(9-4-15)31(26,27)14-17-13-16(22(25)30-2)5-12-21(17)24-32(28,29)20-10-6-18(23)7-11-20/h3-13,24H,14,23H2,1-2H3.
What are the key properties of methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate?
methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate has a molecular weight of 474.56 g/mol, XLogP of 3.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4-aminophenyl)sulfonylamino]-3-[(4-methylphenyl)sulfonylmethyl]benzoate is sourced from PubChem (CID 158009702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).