ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate

C18H17N3O6S — CID 22421823

IUPACethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C18H17N3O6S/c1-2-26-18(23)12-6-8-13(9-7-12)19-16(22)10-11-28(24,25)15-5-3-4-14-17(15)21-27-20-14/h3-9H,2,10-11H2,1H3,(H,19,22)
InChIKeyJNNYOLXQBLBHAB-UHFFFAOYSA-N
MW403.42 g/mol
LogP2.20
Rot. Bonds7

About ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate

ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate (PubChem CID 22421823) has the molecular formula C18H17N3O6S and a molecular weight of 403.42 g/mol. Its IUPAC name is ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate
PubChem CID22421823
Molecular FormulaC18H17N3O6S
Molecular Weight403.42 g/mol
Exact Mass403.08
IUPAC Nameethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C18H17N3O6S/c1-2-26-18(23)12-6-8-13(9-7-12)19-16(22)10-11-28(24,25)15-5-3-4-14-17(15)21-27-20-14/h3-9H,2,10-11H2,1H3,(H,19,22)
InChIKeyJNNYOLXQBLBHAB-UHFFFAOYSA-N
XLogP2.20
TPSA128.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-(3-methylsulfonylpropanoylamino)benzoate
CID 43423779
ethyl 4-[3-[2-methoxy-5-(3-methyl-1,2-oxazol-5-yl)phenyl]sulfonylpropanoylamino]benzoate
CID 22583319
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(4-methoxyphenyl)propanamide
CID 15994134
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103
ethyl 4-(3-methoxypropanoylamino)benzoate
CID 62590057
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide
CID 22421881
ethyl 3-[[4-(3-thiophen-2-ylsulfonylpropanoylamino)benzoyl]amino]benzoate
CID 46246295
ethyl 4-(5-hydroxypentanoylamino)benzoate
CID 79199550
ethyl 4-(icosanoylamino)benzoate
CID 4522300
ethyl 4-(hexadecanoylamino)benzoate
CID 15925750
butyl 4-[3-(4-methylphenyl)sulfonylpropanoylamino]benzoate
CID 2612880
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate?
The IUPAC name of ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate (CID 22421823) is ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate.
What is the SMILES notation for ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate?
The canonical SMILES for ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate is CCOC(=O)c1ccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)cc1.
What is the InChIKey of ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate?
The InChIKey is JNNYOLXQBLBHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O6S/c1-2-26-18(23)12-6-8-13(9-7-12)19-16(22)10-11-28(24,25)15-5-3-4-14-17(15)21-27-20-14/h3-9H,2,10-11H2,1H3,(H,19,22).
What are the key properties of ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate?
ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate has a molecular weight of 403.42 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate is sourced from PubChem (CID 22421823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).