3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide

C17H18N4O6S — CID 4243804

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c(OC)c1
InChIInChI=1S/C17H18N4O6S/c1-25-11-6-7-12(14(10-11)26-2)19-16(22)8-9-18-28(23,24)15-5-3-4-13-17(15)21-27-20-13/h3-7,10,18H,8-9H2,1-2H3,(H,19,22)
InChIKeyNCTFORCFVBOPJW-UHFFFAOYSA-N
MW406.42 g/mol
LogP1.55
Rot. Bonds8

About 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide (PubChem CID 4243804) has the molecular formula C17H18N4O6S and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
PubChem CID4243804
Molecular FormulaC17H18N4O6S
Molecular Weight406.42 g/mol
Exact Mass406.09
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c(OC)c1
InChIInChI=1S/C17H18N4O6S/c1-25-11-6-7-12(14(10-11)26-2)19-16(22)8-9-18-28(23,24)15-5-3-4-13-17(15)21-27-20-13/h3-7,10,18H,8-9H2,1-2H3,(H,19,22)
InChIKeyNCTFORCFVBOPJW-UHFFFAOYSA-N
XLogP1.55
TPSA132.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
CID 4243798
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
CID 4249631
N-(2,4-dimethoxyphenyl)-3-[(2,4,6-trimethylphenyl)sulfonylamino]propanamide
CID 27253650
N-[(4-methoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 19680703
N-(2,4-dimethoxyphenyl)-3-[(4-nitrophenyl)sulfonylamino]propanamide
CID 17192805
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-ethoxyphenyl)propanamide
CID 3237592
N-[(3,4-dimethoxyphenyl)methyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 22203272
3-(2,4-dimethoxyanilino)-N-(2-ethoxyphenyl)propanamide
CID 109039741
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183
N-(2,4-dimethoxyphenyl)-3-(2,3-dimethylanilino)propanamide
CID 109036046
N-(4-methoxyphenyl)-2,1,3-benzoxadiazole-4-sulfonamide
CID 4092014

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide (CID 4243804) is 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide is COc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nonc23)c(OC)c1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide?
The InChIKey is NCTFORCFVBOPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O6S/c1-25-11-6-7-12(14(10-11)26-2)19-16(22)8-9-18-28(23,24)15-5-3-4-13-17(15)21-27-20-13/h3-7,10,18H,8-9H2,1-2H3,(H,19,22).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide has a molecular weight of 406.42 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide is sourced from PubChem (CID 4243804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).