4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid

C16H15N3O4S2 — CID 4664354

IUPAC4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid
SMILESO=C(O)CC(CNS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C16H15N3O4S2/c20-15(21)9-12(11-5-2-1-3-6-11)10-17-25(22,23)14-8-4-7-13-16(14)19-24-18-13/h1-8,12,17H,9-10H2,(H,20,21)
InChIKeyVUMAYFRPKADKME-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.23
Rot. Bonds7

About 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid

4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid (PubChem CID 4664354) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid
PubChem CID4664354
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid
SMILESO=C(O)CC(CNS(=O)(=O)c1cccc2nsnc12)c1ccccc1
InChIInChI=1S/C16H15N3O4S2/c20-15(21)9-12(11-5-2-1-3-6-11)10-17-25(22,23)14-8-4-7-13-16(14)19-24-18-13/h1-8,12,17H,9-10H2,(H,20,21)
InChIKeyVUMAYFRPKADKME-UHFFFAOYSA-N
XLogP2.23
TPSA109.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid (CID 4664354) is 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid is O=C(O)CC(CNS(=O)(=O)c1cccc2nsnc12)c1ccccc1.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid?
The InChIKey is VUMAYFRPKADKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c20-15(21)9-12(11-5-2-1-3-6-11)10-17-25(22,23)14-8-4-7-13-16(14)19-24-18-13/h1-8,12,17H,9-10H2,(H,20,21).
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid?
4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid has a molecular weight of 377.45 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-phenylbutanoic acid is sourced from PubChem (CID 4664354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).