methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

C18H20ClN3O6S — CID 58101867

IUPACmethyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2Cl)c1N
InChIInChI=1S/C18H20ClN3O6S/c1-22(29(25,26)15-8-7-11(27-2)9-13(15)19)10-16(23)21-14-6-4-5-12(17(14)20)18(24)28-3/h4-9H,10,20H2,1-3H3,(H,21,23)
InChIKeyOCCDZKZWGCRFFM-UHFFFAOYSA-N
MW441.89 g/mol
LogP1.98
Rot. Bonds7

About methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate

methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (PubChem CID 58101867) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
PubChem CID58101867
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Namemethyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2Cl)c1N
InChIInChI=1S/C18H20ClN3O6S/c1-22(29(25,26)15-8-7-11(27-2)9-13(15)19)10-16(23)21-14-6-4-5-12(17(14)20)18(24)28-3/h4-9H,10,20H2,1-3H3,(H,21,23)
InChIKeyOCCDZKZWGCRFFM-UHFFFAOYSA-N
XLogP1.98
TPSA128.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 2-amino-3-[[2-[cyclopropyl-(4-methoxy-2,6-dimethylphenyl)sulfonylamino]acetyl]amino]benzoate
CID 58101721
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-(2,4-dimethoxyphenyl)acetamide
CID 45374620
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-naphthalen-1-ylacetamide
CID 40624086
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
CID 166200466
methyl 2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 1097999
N-(2-chlorophenyl)-2-[(2-methoxy-5-propan-2-ylphenyl)sulfonyl-methylamino]acetamide
CID 30168355
2-[(2-chloro-4-fluorophenyl)sulfonyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 55559782
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 20856855
methyl 3-chloro-4-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51107276
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate (CID 58101867) is methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is COC(=O)c1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)cc2Cl)c1N.
What is the InChIKey of methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
The InChIKey is OCCDZKZWGCRFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-22(29(25,26)15-8-7-11(27-2)9-13(15)19)10-16(23)21-14-6-4-5-12(17(14)20)18(24)28-3/h4-9H,10,20H2,1-3H3,(H,21,23).
What are the key properties of methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate?
methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate has a molecular weight of 441.89 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[[2-[(2-chloro-4-methoxyphenyl)sulfonyl-methylamino]acetyl]amino]benzoate is sourced from PubChem (CID 58101867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).