3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide

C17H17N3O4S — CID 22421821

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1C
InChIInChI=1S/C17H17N3O4S/c1-11-5-3-6-13(12(11)2)18-16(21)9-10-25(22,23)15-8-4-7-14-17(15)20-24-19-14/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyCSJHZDHGIWJBGL-UHFFFAOYSA-N
MW359.41 g/mol
LogP2.64
Rot. Bonds5

About 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide (PubChem CID 22421821) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide
PubChem CID22421821
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide
SMILESCc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1C
InChIInChI=1S/C17H17N3O4S/c1-11-5-3-6-13(12(11)2)18-16(21)9-10-25(22,23)15-8-4-7-14-17(15)20-24-19-14/h3-8H,9-10H2,1-2H3,(H,18,21)
InChIKeyCSJHZDHGIWJBGL-UHFFFAOYSA-N
XLogP2.64
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2,1,3-Benzoxadiazol-4-ylsulfonyl)propanoyl]-1,2,3,4-tetrahydroquinoline
CID 3241325
4-({3-[4-(2,5-Dimethylphenyl)piperazin-1-yl]-3-oxopropyl}sulfonyl)-2,1,3-benzoxadiazole
CID 3237622
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylcyclohexyl)propanamide
CID 3239137
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-phenylethyl)propanamide
CID 3245284
1-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(3,4-dimethylphenyl)piperidine-4-carboxamide
CID 4290746
3-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(2-methylphenyl)propanamide
CID 4649833
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2,6-dimethylphenyl)propanamide
CID 9550213
3-(2,1,3-Benzothiadiazole-4-sulfonyl)-N-(2,3-dimethylphenyl)propanamide
CID 9550322
3-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(3-chloro-4-methylphenyl)propanamide
CID 15987736
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-ethyl-N-(3-methylphenyl)propanamide
CID 15987738
3-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-(2,6-difluorophenyl)propanamide
CID 15987855
3-(2,1,3-Benzoxadiazole-4-sulfonyl)-N-[4-(propan-2-YL)phenyl]propanamide
CID 15987863

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide (CID 22421821) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide is Cc1cccc(NC(=O)CCS(=O)(=O)c2cccc3nonc23)c1C.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide?
The InChIKey is CSJHZDHGIWJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-11-5-3-6-13(12(11)2)18-16(21)9-10-25(22,23)15-8-4-7-14-17(15)20-24-19-14/h3-8H,9-10H2,1-2H3,(H,18,21).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide has a molecular weight of 359.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2,3-dimethylphenyl)propanamide is sourced from PubChem (CID 22421821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).