methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate

C22H20N2O5S — CID 1006879

IUPACmethyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-24(30(27,28)18-8-4-3-5-9-18)20-11-7-6-10-19(20)21(25)23-17-14-12-16(13-15-17)22(26)29-2/h3-15H,1-2H3,(H,23,25)
InChIKeyMBCJPPZPOWWVKV-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.55
Rot. Bonds6

About methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate

methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate (PubChem CID 1006879) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
PubChem CID1006879
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Namemethyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C22H20N2O5S/c1-24(30(27,28)18-8-4-3-5-9-18)20-11-7-6-10-19(20)21(25)23-17-14-12-16(13-15-17)22(26)29-2/h3-15H,1-2H3,(H,23,25)
InChIKeyMBCJPPZPOWWVKV-UHFFFAOYSA-N
XLogP3.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(Propylsulfonyl)benzyl 4-(acetylamino)benzoate
CID 1300264
Methyl 4-({[1-(methylsulfonyl)piperidin-3-yl]carbonyl}amino)benzoate
CID 4234809
Methyl 2-(4-acetamidobenzenesulfonamido)benzoate
CID 726578
Methyl 4-(1-tosylpyrrolidine-2-carboxamido)benzoate
CID 4159774
Ethyl 4-(1-propanoyl-2,3-dihydro-1H-indole-5-sulfonamido)benzoate
CID 15990560
Ethyl 4-({[(4-methylphenyl)sulfonyl]carbamoyl}amino)benzoate
CID 1071005
Ethyl 2-((2-((methylsulphonyl)amino)benzoyl)amino)benzoate
CID 1266830
Ethyl 4-({N-[(4-methylphenyl)methyl]4-acetamidobenzenesulfonamido}methyl)benzoate
CID 4182816
Benzoic acid, 2,2'-((1,3-dioxo-2-(phenylmethylene)-1,3-propanediyl)diiino)bis-, dimethyl ester
CID 3071102
Diethylsulfonamide Derivative, 13f
CID 11408525
methyl 4-(2-(1,1-dioxido-3-oxobenzo[d]isothiazol-2(3H)-yl)acetamido)benzoate
CID 1084167
Ethyl 2-({4-[(methylsulfonyl)amino]benzoyl}amino)benzoate
CID 1289497

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate (CID 1006879) is methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccccc2N(C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
The InChIKey is MBCJPPZPOWWVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-24(30(27,28)18-8-4-3-5-9-18)20-11-7-6-10-19(20)21(25)23-17-14-12-16(13-15-17)22(26)29-2/h3-15H,1-2H3,(H,23,25).
What are the key properties of methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate?
methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate has a molecular weight of 424.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoate is sourced from PubChem (CID 1006879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).