N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide

C18H17BrN4O4S2 — CID 53126387

About N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide

N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide (PubChem CID 53126387) has the molecular formula C18H17BrN4O4S2 and a molecular weight of 497.40 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
• PubChem CID: 53126387
• Molecular Formula: C18H17BrN4O4S2
• Molecular Weight: 497.40 g/mol
• Exact Mass: 495.99
• IUPAC Name: N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide
• SMILES: Cc1cc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)ccc1Br
• InChI: InChI=1S/C18H17BrN4O4S2/c1-11-8-13(4-5-14(11)19)22-29(25,26)15-9-12(10-28-15)16-20-17(27-21-16)18(24)23-6-2-3-7-23/h4-5,8-10,22H,2-3,6-7H2,1H3
• InChIKey: DYYZYFYWYACHBW-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 105.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.40
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?

The IUPAC name of N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide (CID 53126387) is N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide is Cc1cc(NS(=O)(=O)c2cc(-c3noc(C(=O)N4CCCC4)n3)cs2)ccc1Br.

What is the InChIKey of N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?

The InChIKey is DYYZYFYWYACHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN4O4S2/c1-11-8-13(4-5-14(11)19)22-29(25,26)15-9-12(10-28-15)16-20-17(27-21-16)18(24)23-6-2-3-7-23/h4-5,8-10,22H,2-3,6-7H2,1H3.

What are the key properties of N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide?

N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide has a molecular weight of 497.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromo-3-methylphenyl)-4-[5-(pyrrolidine-1-carbonyl)-1,2,4-oxadiazol-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 53126387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).