3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide

C17H18N4O3S2 — CID 5129708

IUPAC3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C17H18N4O3S2/c1-2-12-6-8-13(9-7-12)19-16(22)10-11-18-26(23,24)15-5-3-4-14-17(15)21-25-20-14/h3-9,18H,2,10-11H2,1H3,(H,19,22)
InChIKeyHVXSRGNYZIPUBU-UHFFFAOYSA-N
MW390.49 g/mol
LogP2.56
Rot. Bonds7

About 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide

3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide (PubChem CID 5129708) has the molecular formula C17H18N4O3S2 and a molecular weight of 390.49 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide
PubChem CID5129708
Molecular FormulaC17H18N4O3S2
Molecular Weight390.49 g/mol
Exact Mass390.08
IUPAC Name3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide
SMILESCCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1
InChIInChI=1S/C17H18N4O3S2/c1-2-12-6-8-13(9-7-12)19-16(22)10-11-18-26(23,24)15-5-3-4-14-17(15)21-25-20-14/h3-9,18H,2,10-11H2,1H3,(H,19,22)
InChIKeyHVXSRGNYZIPUBU-UHFFFAOYSA-N
XLogP2.56
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.49
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide (CID 5129708) is 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide is CCc1ccc(NC(=O)CCNS(=O)(=O)c2cccc3nsnc23)cc1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide?
The InChIKey is HVXSRGNYZIPUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S2/c1-2-12-6-8-13(9-7-12)19-16(22)10-11-18-26(23,24)15-5-3-4-14-17(15)21-25-20-14/h3-9,18H,2,10-11H2,1H3,(H,19,22).
What are the key properties of 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide?
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide has a molecular weight of 390.49 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-ethylphenyl)propanamide is sourced from PubChem (CID 5129708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).