2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide

C22H20N4O4S — CID 3243187

IUPAC2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C22H20N4O4S/c1-15-9-11-18(12-10-15)26(14-21(27)23-17-6-3-5-16(2)13-17)31(28,29)20-8-4-7-19-22(20)25-30-24-19/h3-13H,14H2,1-2H3,(H,23,27)
InChIKeyYEFBNFHEMZJOFU-UHFFFAOYSA-N
MW436.49 g/mol
LogP3.67
Rot. Bonds6

About 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide

2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide (PubChem CID 3243187) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide
PubChem CID3243187
Molecular FormulaC22H20N4O4S
Molecular Weight436.49 g/mol
Exact Mass436.12
IUPAC Name2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide
SMILESCc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1
InChIInChI=1S/C22H20N4O4S/c1-15-9-11-18(12-10-15)26(14-21(27)23-17-6-3-5-16(2)13-17)31(28,29)20-8-4-7-19-22(20)25-30-24-19/h3-13H,14H2,1-2H3,(H,23,27)
InChIKeyYEFBNFHEMZJOFU-UHFFFAOYSA-N
XLogP3.67
TPSA105.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide (CID 3243187) is 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide is Cc1ccc(N(CC(=O)Nc2cccc(C)c2)S(=O)(=O)c2cccc3nonc23)cc1.
What is the InChIKey of 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide?
The InChIKey is YEFBNFHEMZJOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-15-9-11-18(12-10-15)26(14-21(27)23-17-6-3-5-16(2)13-17)31(28,29)20-8-4-7-19-22(20)25-30-24-19/h3-13H,14H2,1-2H3,(H,23,27).
What are the key properties of 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide?
2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide has a molecular weight of 436.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(2,1,3-benzoxadiazol-4-ylsulfonyl)-4-methylanilino]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 3243187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).