3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide

C18H17N3O3S2 — CID 5146358

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C18H17N3O3S2/c1-2-12-21(14-7-4-3-5-8-14)17(22)11-13-26(23,24)16-10-6-9-15-18(16)20-25-19-15/h2-10H,1,11-13H2
InChIKeyNIYNYAXCUJAISQ-UHFFFAOYSA-N
MW387.49 g/mol
LogP3.07
Rot. Bonds7

About 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide (PubChem CID 5146358) has the molecular formula C18H17N3O3S2 and a molecular weight of 387.49 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide
PubChem CID5146358
Molecular FormulaC18H17N3O3S2
Molecular Weight387.49 g/mol
Exact Mass387.07
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide
SMILESC=CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C18H17N3O3S2/c1-2-12-21(14-7-4-3-5-8-14)17(22)11-13-26(23,24)16-10-6-9-15-18(16)20-25-19-15/h2-10H,1,11-13H2
InChIKeyNIYNYAXCUJAISQ-UHFFFAOYSA-N
XLogP3.07
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.49
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide (CID 5146358) is 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide is C=CCN(C(=O)CCS(=O)(=O)c1cccc2nsnc12)c1ccccc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide?
The InChIKey is NIYNYAXCUJAISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3S2/c1-2-12-21(14-7-4-3-5-8-14)17(22)11-13-26(23,24)16-10-6-9-15-18(16)20-25-19-15/h2-10H,1,11-13H2.
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonyl)-N-phenyl-N-prop-2-enylpropanamide has a molecular weight of 387.49 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 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-phenyl-N-prop-2-enylpropanamide is sourced from PubChem (CID 5146358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).