methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C18H19ClN2O6S — CID 45373356

IUPACmethyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C18H19ClN2O6S/c1-21(28(24,25)16-10-13(19)6-9-15(16)26-2)11-17(22)20-14-7-4-12(5-8-14)18(23)27-3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyBKFRDVZKDMAQFE-UHFFFAOYSA-N
MW426.88 g/mol
LogP2.39
Rot. Bonds7

About methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 45373356) has the molecular formula C18H19ClN2O6S and a molecular weight of 426.88 g/mol. Its IUPAC name is methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID45373356
Molecular FormulaC18H19ClN2O6S
Molecular Weight426.88 g/mol
Exact Mass426.07
IUPAC Namemethyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1
InChIInChI=1S/C18H19ClN2O6S/c1-21(28(24,25)16-10-13(19)6-9-15(16)26-2)11-17(22)20-14-7-4-12(5-8-14)18(23)27-3/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeyBKFRDVZKDMAQFE-UHFFFAOYSA-N
XLogP2.39
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

butyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45373374
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-fluorophenyl)acetamide
CID 45373445
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 45373358
N-(4-butylphenyl)-2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 45373368
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(2,4-dichlorophenyl)acetamide
CID 45373349
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 45373346
ethyl 4-[[2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 45371787
N-(3-chloro-4-fluorophenyl)-2-[(2,5-dimethoxyphenyl)sulfonyl-methylamino]acetamide
CID 1022058
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(1,2-oxazol-3-yl)acetamide
CID 27260910
2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]-N-(2,5-dimethylphenyl)acetamide
CID 45373328
methyl 4-[[2-[methyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 30464552
2-[(5-bromo-2-methoxyphenyl)sulfonyl-methylamino]-N-(3,4-dichlorophenyl)acetamide
CID 32941920

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 45373356) is methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CN(C)S(=O)(=O)c2cc(Cl)ccc2OC)cc1.
What is the InChIKey of methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is BKFRDVZKDMAQFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6S/c1-21(28(24,25)16-10-13(19)6-9-15(16)26-2)11-17(22)20-14-7-4-12(5-8-14)18(23)27-3/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 426.88 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(5-chloro-2-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 45373356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).