methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate

C17H16N4O5S2 — CID 20856855

IUPACmethyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H16N4O5S2/c1-21(28(24,25)14-9-5-8-13-16(14)20-27-19-13)10-15(22)18-12-7-4-3-6-11(12)17(23)26-2/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyVHDSTKOYHLPGOG-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.74
Rot. Bonds6

About methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate

methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate (PubChem CID 20856855) has the molecular formula C17H16N4O5S2 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
PubChem CID20856855
Molecular FormulaC17H16N4O5S2
Molecular Weight420.47 g/mol
Exact Mass420.06
IUPAC Namemethyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H16N4O5S2/c1-21(28(24,25)14-9-5-8-13-16(14)20-27-19-13)10-15(22)18-12-7-4-3-6-11(12)17(23)26-2/h3-9H,10H2,1-2H3,(H,18,22)
InChIKeyVHDSTKOYHLPGOG-UHFFFAOYSA-N
XLogP1.74
TPSA118.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate with MolForge

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Related Compounds

2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-ethylphenyl)acetamide
CID 20856847
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-methylphenyl)acetamide
CID 3245497
methyl 2-[[2-[ethylsulfonyl(methyl)amino]acetyl]amino]benzoate
CID 94499210
3-[[2-(2-methoxycarbonylanilino)-2-oxoethyl]-methylsulfamoyl]-4,5-dimethylbenzoic acid
CID 166200466
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 3239649
ethyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)benzoate
CID 22775148
N-[2-(azepan-1-yl)-2-oxoethyl]-N-methyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 20856851
methyl 2-[[2-(dimethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 51169901
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]-N-(4-bromophenyl)-N-methylacetamide
CID 6619477
2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]benzamide
CID 51170144
methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-4-fluorobenzoate
CID 67202118
methyl 2-[[2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]acetyl]amino]benzoate
CID 8766688

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The IUPAC name of methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate (CID 20856855) is methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The canonical SMILES for methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
The InChIKey is VHDSTKOYHLPGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O5S2/c1-21(28(24,25)14-9-5-8-13-16(14)20-27-19-13)10-15(22)18-12-7-4-3-6-11(12)17(23)26-2/h3-9H,10H2,1-2H3,(H,18,22).
What are the key properties of methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate?
methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate has a molecular weight of 420.47 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[2,1,3-benzothiadiazol-4-ylsulfonyl(methyl)amino]acetyl]amino]benzoate is sourced from PubChem (CID 20856855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).