methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate

C24H24N2O5S — CID 126273538

IUPACmethyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C24H24N2O5S/c1-17-21(24(28)31-2)10-7-11-22(17)25-23(27)19-12-14-20(15-13-19)26(32(3,29)30)16-18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,25,27)
InChIKeyUEIQUKQDKIQZNK-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.00
Rot. Bonds7

About methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate

methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate (PubChem CID 126273538) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate
PubChem CID126273538
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Namemethyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C24H24N2O5S/c1-17-21(24(28)31-2)10-7-11-22(17)25-23(27)19-12-14-20(15-13-19)26(32(3,29)30)16-18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,25,27)
InChIKeyUEIQUKQDKIQZNK-UHFFFAOYSA-N
XLogP4.00
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-3-[[2-(N-methylsulfonylanilino)acetyl]amino]benzoate
CID 21372789
2-[[4-[(N-methylsulfonylanilino)methyl]benzoyl]amino]benzamide
CID 23821515
N-(3-chloro-2-methylphenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 23761147
N-(3-chloro-2-methylphenyl)-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 1357728
2-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-N-[(2R)-butan-2-yl]benzamide
CID 126118513
4-[(4-methylphenyl)methyl-methylsulfonylamino]-N-(2-phenylphenyl)benzamide
CID 982641
N-(2-bromophenyl)-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1326540
2-[[4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-(3-methoxypropyl)benzamide
CID 19062210
methyl 3-[(4-chlorobenzoyl)amino]-2-methylbenzoate
CID 956522
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-ethylphenyl)benzamide
CID 1363267
2-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]amino]-N-propylbenzamide
CID 126328223
4-[benzyl(methylsulfonyl)amino]-N-[2-chloro-5-(trifluoromethyl)phenyl]benzamide
CID 126143258

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate (CID 126273538) is methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)c1C.
What is the InChIKey of methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate?
The InChIKey is UEIQUKQDKIQZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c1-17-21(24(28)31-2)10-7-11-22(17)25-23(27)19-12-14-20(15-13-19)26(32(3,29)30)16-18-8-5-4-6-9-18/h4-15H,16H2,1-3H3,(H,25,27).
What are the key properties of methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate?
methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate has a molecular weight of 452.53 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[4-[benzyl(methylsulfonyl)amino]benzoyl]amino]-2-methylbenzoate is sourced from PubChem (CID 126273538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).