dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate

C19H18N4O8S — CID 4243798

IUPACdimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc(C(=O)OC)c1
InChIInChI=1S/C19H18N4O8S/c1-29-18(25)11-8-12(19(26)30-2)10-13(9-11)21-16(24)6-7-20-32(27,28)15-5-3-4-14-17(15)23-31-22-14/h3-5,8-10,20H,6-7H2,1-2H3,(H,21,24)
InChIKeyHYZFTZXLXGUXNP-UHFFFAOYSA-N
MW462.44 g/mol
LogP1.10
Rot. Bonds8

About dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate

dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate (PubChem CID 4243798) has the molecular formula C19H18N4O8S and a molecular weight of 462.44 g/mol. Its IUPAC name is dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
PubChem CID4243798
Molecular FormulaC19H18N4O8S
Molecular Weight462.44 g/mol
Exact Mass462.08
IUPAC Namedimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc(C(=O)OC)c1
InChIInChI=1S/C19H18N4O8S/c1-29-18(25)11-8-12(19(26)30-2)10-13(9-11)21-16(24)6-7-20-32(27,28)15-5-3-4-14-17(15)23-31-22-14/h3-5,8-10,20H,6-7H2,1-2H3,(H,21,24)
InChIKeyHYZFTZXLXGUXNP-UHFFFAOYSA-N
XLogP1.10
TPSA166.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-acetylphenyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanamide
CID 3239240
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
CID 4249631
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 3236426
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
CID 4243804
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-fluorophenyl)propanamide
CID 46504550
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183
N-(3-acetylphenyl)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanamide
CID 3239184
ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate
CID 22421823
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
N-octyl-2,1,3-benzoxadiazole-4-sulfonamide
CID 19681346
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate (CID 4243798) is dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate?
The InChIKey is HYZFTZXLXGUXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O8S/c1-29-18(25)11-8-12(19(26)30-2)10-13(9-11)21-16(24)6-7-20-32(27,28)15-5-3-4-14-17(15)23-31-22-14/h3-5,8-10,20H,6-7H2,1-2H3,(H,21,24).
What are the key properties of dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate has a molecular weight of 462.44 g/mol, XLogP of 1.10, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4243798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).