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

C16H15N3O4S — CID 4649833

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C16H15N3O4S/c1-11-5-2-3-6-12(11)17-15(20)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h2-8H,9-10H2,1H3,(H,17,20)
InChIKeyQBBKAYKWUIAURA-UHFFFAOYSA-N
MW345.38 g/mol
LogP2.33
Rot. Bonds5

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

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide (PubChem CID 4649833) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide
PubChem CID4649833
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide
SMILESCc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C16H15N3O4S/c1-11-5-2-3-6-12(11)17-15(20)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h2-8H,9-10H2,1H3,(H,17,20)
InChIKeyQBBKAYKWUIAURA-UHFFFAOYSA-N
XLogP2.33
TPSA102.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 52.33
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
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-[2-(2-chlorophenyl)ethyl]propanamide
CID 3235669
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-cycloheptylpropanamide
CID 3235696
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
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-isopropylpropanamide
CID 5225705
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(4-chlorobenzyl)propanamide
CID 6621103
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

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide (CID 4649833) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide is Cc1ccccc1NC(=O)CCS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide?
The InChIKey is QBBKAYKWUIAURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-11-5-2-3-6-12(11)17-15(20)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h2-8H,9-10H2,1H3,(H,17,20).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N-(2-methylphenyl)propanamide has a molecular weight of 345.38 g/mol, XLogP of 2.33, 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-methylphenyl)propanamide is sourced from PubChem (CID 4649833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).