3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide

C17H25N3O3S2 — CID 3236379

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide
SMILESCCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H25N3O3S2/c1-3-5-7-13(4-2)12-18-16(21)10-11-25(22,23)15-9-6-8-14-17(15)20-24-19-14/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,18,21)
InChIKeyUUTFECAUBNAERP-UHFFFAOYSA-N
MW383.54 g/mol
LogP3.19
Rot. Bonds10

About 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide (PubChem CID 3236379) has the molecular formula C17H25N3O3S2 and a molecular weight of 383.54 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide
PubChem CID3236379
Molecular FormulaC17H25N3O3S2
Molecular Weight383.54 g/mol
Exact Mass383.13
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide
SMILESCCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nsnc12
InChIInChI=1S/C17H25N3O3S2/c1-3-5-7-13(4-2)12-18-16(21)10-11-25(22,23)15-9-6-8-14-17(15)20-24-19-14/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,18,21)
InChIKeyUUTFECAUBNAERP-UHFFFAOYSA-N
XLogP3.19
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide (CID 3236379) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide is CCCCC(CC)CNC(=O)CCS(=O)(=O)c1cccc2nsnc12.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide?
The InChIKey is UUTFECAUBNAERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S2/c1-3-5-7-13(4-2)12-18-16(21)10-11-25(22,23)15-9-6-8-14-17(15)20-24-19-14/h6,8-9,13H,3-5,7,10-12H2,1-2H3,(H,18,21).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide has a molecular weight of 383.54 g/mol, XLogP of 3.19, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-(2-ethylhexyl)propanamide is sourced from PubChem (CID 3236379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).