methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate

C19H22N2O6S — CID 100755398

IUPACmethyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O6S/c1-26-17-10-9-15(19(23)27-2)11-16(17)20-18(22)13-21(28(3,24)25)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeyDGMDKCDDVBTXHJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP1.88
Rot. Bonds8

About methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate

methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate (PubChem CID 100755398) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate
PubChem CID100755398
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namemethyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O6S/c1-26-17-10-9-15(19(23)27-2)11-16(17)20-18(22)13-21(28(3,24)25)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeyDGMDKCDDVBTXHJ-UHFFFAOYSA-N
XLogP1.88
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxy-5-methylphenyl)-2-[methylsulfonyl(2-phenylethyl)amino]acetamide
CID 7354164
2-[benzyl(methylsulfonyl)amino]-N-[2-methoxy-5-[2-(methylamino)-1,3-thiazol-4-yl]phenyl]acetamide
CID 100799962
2-[benzyl-(2,5-dimethylphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 100781983
methyl 4-[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 2236354
methyl 4-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]amino]benzoate
CID 126383816
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-(2,5-dimethoxyphenyl)acetamide
CID 100514614
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)acetamide
CID 1362081
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-(2-methoxyphenyl)acetamide
CID 126063500
methyl 3-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-4-methylbenzoate
CID 1311422
2-[benzyl(methylsulfonyl)amino]-N-(3,4-dimethylphenyl)acetamide
CID 838547
2-[benzyl-[2-(trifluoromethyl)phenyl]sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 30232616
2-[benzyl(methylsulfonyl)amino]acetyl chloride
CID 50894323

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate (CID 100755398) is methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(NC(=O)CN(Cc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate?
The InChIKey is DGMDKCDDVBTXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-26-17-10-9-15(19(23)27-2)11-16(17)20-18(22)13-21(28(3,24)25)12-14-7-5-4-6-8-14/h4-11H,12-13H2,1-3H3,(H,20,22).
What are the key properties of methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate?
methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate has a molecular weight of 406.46 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[benzyl(methylsulfonyl)amino]acetyl]amino]-4-methoxybenzoate is sourced from PubChem (CID 100755398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).