methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C19H22N2O6S — CID 2212953

IUPACmethyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1
InChIInChI=1S/C19H22N2O6S/c1-13-11-16(9-10-17(13)26-3)28(24,25)21(2)12-18(22)20-15-7-5-14(6-8-15)19(23)27-4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyCGJWHZBWZGJDFJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP2.05
Rot. Bonds7

About methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 2212953) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID2212953
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Namemethyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1
InChIInChI=1S/C19H22N2O6S/c1-13-11-16(9-10-17(13)26-3)28(24,25)21(2)12-18(22)20-15-7-5-14(6-8-15)19(23)27-4/h5-11H,12H2,1-4H3,(H,20,22)
InChIKeyCGJWHZBWZGJDFJ-UHFFFAOYSA-N
XLogP2.05
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 2212953) is methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(C)c2)cc1.
What is the InChIKey of methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is CGJWHZBWZGJDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-13-11-16(9-10-17(13)26-3)28(24,25)21(2)12-18(22)20-15-7-5-14(6-8-15)19(23)27-4/h5-11H,12H2,1-4H3,(H,20,22).
What are the key properties of methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 406.46 g/mol, XLogP of 2.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 2212953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).