3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide

C15H13BrN4O4S — CID 4249631

IUPAC3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nonc12)Nc1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4O4S/c16-10-4-6-11(7-5-10)18-14(21)8-9-17-25(22,23)13-3-1-2-12-15(13)20-24-19-12/h1-7,17H,8-9H2,(H,18,21)
InChIKeyVUGIEERLVZETPY-UHFFFAOYSA-N
MW425.26 g/mol
LogP2.29
Rot. Bonds6

About 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide

3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide (PubChem CID 4249631) has the molecular formula C15H13BrN4O4S and a molecular weight of 425.26 g/mol. Its IUPAC name is 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide.

Molecular Properties

Compound Name3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
PubChem CID4249631
Molecular FormulaC15H13BrN4O4S
Molecular Weight425.26 g/mol
Exact Mass423.98
IUPAC Name3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide
SMILESO=C(CCNS(=O)(=O)c1cccc2nonc12)Nc1ccc(Br)cc1
InChIInChI=1S/C15H13BrN4O4S/c16-10-4-6-11(7-5-10)18-14(21)8-9-17-25(22,23)13-3-1-2-12-15(13)20-24-19-12/h1-7,17H,8-9H2,(H,18,21)
InChIKeyVUGIEERLVZETPY-UHFFFAOYSA-N
XLogP2.29
TPSA114.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanamide
CID 3239240
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-propan-2-ylphenyl)propanamide
CID 3236426
dimethyl 5-[3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)propanoylamino]benzene-1,3-dicarboxylate
CID 4243798
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-fluorophenyl)propanamide
CID 46504550
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2-chloro-4-methylphenyl)propanamide
CID 15997562
4-(2,1,3-benzoxadiazol-4-ylsulfonylamino)butanoate
CID 4105183
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(2,4-dimethoxyphenyl)propanamide
CID 4243804
N-[2-(dimethylamino)ethyl]-2,1,3-benzoxadiazole-4-sulfonamide
CID 25238444
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(4-bromo-3-methylphenyl)propanamide
CID 4253315
3-[(2-bromophenyl)sulfonylamino]-N-phenylpropanamide
CID 9340921
ethyl 4-[3-(2,1,3-benzoxadiazol-4-ylsulfonyl)propanoylamino]benzoate
CID 22421823
N-[2-(2,1,3-benzoxadiazol-4-ylsulfonylamino)ethyl]-2-fluorobenzamide
CID 42582628

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide?
The IUPAC name of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide (CID 4249631) is 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide.
What is the SMILES notation for 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide?
The canonical SMILES for 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide is O=C(CCNS(=O)(=O)c1cccc2nonc12)Nc1ccc(Br)cc1.
What is the InChIKey of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide?
The InChIKey is VUGIEERLVZETPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN4O4S/c16-10-4-6-11(7-5-10)18-14(21)8-9-17-25(22,23)13-3-1-2-12-15(13)20-24-19-12/h1-7,17H,8-9H2,(H,18,21).
What are the key properties of 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide?
3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide has a molecular weight of 425.26 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzoxadiazol-4-ylsulfonylamino)-N-(4-bromophenyl)propanamide is sourced from PubChem (CID 4249631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).