N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide

C56H37Br3ClFN6O9S — CID 160712820

About N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide

N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide (PubChem CID 160712820) has the molecular formula C56H37Br3ClFN6O9S and a molecular weight of 1264.17 g/mol. Its IUPAC name is N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
• PubChem CID: 160712820
• Molecular Formula: C56H37Br3ClFN6O9S
• Molecular Weight: 1264.17 g/mol
• Exact Mass: 1259.96
• IUPAC Name: N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide
• SMILES: Cc1nnsc1C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1.O=C(Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1)c1ccccc1Cl.O=C(Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1)c1ccncc1F
• InChI: InChI=1S/C20H13BrClNO3.C19H12BrFN2O3.C17H12BrN3O3S/c21-16-10-19-18(25-11-26-19)9-15(16)12-5-7-13(8-6-12)23-20(24)14-3-1-2-4-17(14)22;20-15-8-18-17(25-10-26-18)7-14(15)11-1-3-12(4-2-11)23-19(24)13-5-6-22-9-16(13)21;1-9-16(25-21-20-9)17(22)19-11-4-2-10(3-5-11)12-6-14-15(7-13(12)18)24-8-23-14/h1-10H,11H2,(H,23,24);1-9H,10H2,(H,23,24);2-7H,8H2,1H3,(H,19,22)
• InChIKey: RSBWIPQEIVLRPA-UHFFFAOYSA-N
• XLogP: 14.64
• TPSA: 181.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1264.17
LogP ≤ 5	14.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?

The IUPAC name of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide (CID 160712820) is N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide.

What is the SMILES notation for N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?

The canonical SMILES for N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide is Cc1nnsc1C(=O)Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1.O=C(Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1)c1ccccc1Cl.O=C(Nc1ccc(-c2cc3c(cc2Br)OCO3)cc1)c1ccncc1F.

What is the InChIKey of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?

The InChIKey is RSBWIPQEIVLRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13BrClNO3.C19H12BrFN2O3.C17H12BrN3O3S/c21-16-10-19-18(25-11-26-19)9-15(16)12-5-7-13(8-6-12)23-20(24)14-3-1-2-4-17(14)22;20-15-8-18-17(25-10-26-18)7-14(15)11-1-3-12(4-2-11)23-19(24)13-5-6-22-9-16(13)21;1-9-16(25-21-20-9)17(22)19-11-4-2-10(3-5-11)12-6-14-15(7-13(12)18)24-8-23-14/h1-10H,11H2,(H,23,24);1-9H,10H2,(H,23,24);2-7H,8H2,1H3,(H,19,22).

What are the key properties of N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide?

N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide has a molecular weight of 1264.17 g/mol, XLogP of 14.64, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-2-chlorobenzamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-3-fluoropyridine-4-carboxamide;N-[4-(6-bromo-1,3-benzodioxol-5-yl)phenyl]-4-methylthiadiazole-5-carboxamide is sourced from PubChem (CID 160712820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).