3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide

C16H15N3O3S2 — CID 3235702

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1
InChIInChI=1S/C16H15N3O3S2/c20-15(17-11-12-5-2-1-3-6-12)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h1-8H,9-11H2,(H,17,20)
InChIKeyQJDJWZLKQZPDSQ-UHFFFAOYSA-N
MW361.45 g/mol
LogP2.17
Rot. Bonds6

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

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide (PubChem CID 3235702) has the molecular formula C16H15N3O3S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide
PubChem CID3235702
Molecular FormulaC16H15N3O3S2
Molecular Weight361.45 g/mol
Exact Mass361.06
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1
InChIInChI=1S/C16H15N3O3S2/c20-15(17-11-12-5-2-1-3-6-12)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h1-8H,9-11H2,(H,17,20)
InChIKeyQJDJWZLKQZPDSQ-UHFFFAOYSA-N
XLogP2.17
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 52.17
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-benzylpropanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide (CID 3235702) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide is O=C(CCS(=O)(=O)c1cccc2nsnc12)NCc1ccccc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide?
The InChIKey is QJDJWZLKQZPDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3S2/c20-15(17-11-12-5-2-1-3-6-12)9-10-24(21,22)14-8-4-7-13-16(14)19-23-18-13/h1-8H,9-11H2,(H,17,20).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-benzylpropanamide has a molecular weight of 361.45 g/mol, XLogP of 2.17, 6 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-benzylpropanamide is sourced from PubChem (CID 3235702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).