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

C15H13N3O3S2 — CID 22421881

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)Nc1ccccc1
InChIInChI=1S/C15H13N3O3S2/c19-14(16-11-5-2-1-3-6-11)9-10-23(20,21)13-8-4-7-12-15(13)18-22-17-12/h1-8H,9-10H2,(H,16,19)
InChIKeyZSASNWDYNTUAKG-UHFFFAOYSA-N
MW347.42 g/mol
LogP2.49
Rot. Bonds5

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

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide (PubChem CID 22421881) has the molecular formula C15H13N3O3S2 and a molecular weight of 347.42 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide
PubChem CID22421881
Molecular FormulaC15H13N3O3S2
Molecular Weight347.42 g/mol
Exact Mass347.04
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide
SMILESO=C(CCS(=O)(=O)c1cccc2nsnc12)Nc1ccccc1
InChIInChI=1S/C15H13N3O3S2/c19-14(16-11-5-2-1-3-6-11)9-10-23(20,21)13-8-4-7-12-15(13)18-22-17-12/h1-8H,9-10H2,(H,16,19)
InChIKeyZSASNWDYNTUAKG-UHFFFAOYSA-N
XLogP2.49
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.49
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-phenylpropanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide (CID 22421881) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide is O=C(CCS(=O)(=O)c1cccc2nsnc12)Nc1ccccc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide?
The InChIKey is ZSASNWDYNTUAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S2/c19-14(16-11-5-2-1-3-6-11)9-10-23(20,21)13-8-4-7-12-15(13)18-22-17-12/h1-8H,9-10H2,(H,16,19).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide has a molecular weight of 347.42 g/mol, XLogP of 2.49, 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-benzothiadiazol-4-ylsulfonyl)-N-phenylpropanamide is sourced from PubChem (CID 22421881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).