3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide

C13H17N3O4S — CID 3492611

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H17N3O4S/c1-3-16(4-2)12(17)8-9-21(18,19)11-7-5-6-10-13(11)15-20-14-10/h5-7H,3-4,8-9H2,1-2H3
InChIKeyBJFNBZPVDYTFMM-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.25
Rot. Bonds6

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

3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide (PubChem CID 3492611) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide
PubChem CID3492611
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide
SMILESCCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12
InChIInChI=1S/C13H17N3O4S/c1-3-16(4-2)12(17)8-9-21(18,19)11-7-5-6-10-13(11)15-20-14-10/h5-7H,3-4,8-9H2,1-2H3
InChIKeyBJFNBZPVDYTFMM-UHFFFAOYSA-N
XLogP1.25
TPSA93.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide (CID 3492611) is 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide is CCN(CC)C(=O)CCS(=O)(=O)c1cccc2nonc12.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide?
The InChIKey is BJFNBZPVDYTFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-3-16(4-2)12(17)8-9-21(18,19)11-7-5-6-10-13(11)15-20-14-10/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonyl)-N,N-diethylpropanamide has a molecular weight of 311.36 g/mol, XLogP of 1.25, 6 rotatable bonds, 0 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,N-diethylpropanamide is sourced from PubChem (CID 3492611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).