N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

C27H23BrFN3O3S2 — CID 166344343

About N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide

N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide (PubChem CID 166344343) has the molecular formula C27H23BrFN3O3S2 and a molecular weight of 600.54 g/mol. Its IUPAC name is N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
• PubChem CID: 166344343
• Molecular Formula: C27H23BrFN3O3S2
• Molecular Weight: 600.54 g/mol
• Exact Mass: 599.03
• IUPAC Name: N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide
• SMILES: Cc1nc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(C(=O)N4CC(F)(c5ccc(Br)cc5)C4)c3)c2)cs1
• InChI: InChI=1S/C27H23BrFN3O3S2/c1-17-6-7-19(24-14-36-18(2)30-24)13-25(17)37(34,35)31-23-5-3-4-20(12-23)26(33)32-15-27(29,16-32)21-8-10-22(28)11-9-21/h3-14,31H,15-16H2,1-2H3
• InChIKey: MMXCDVPAMJJRQD-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

The IUPAC name of N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide (CID 166344343) is N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide.

What is the SMILES notation for N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

The canonical SMILES for N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide is Cc1nc(-c2ccc(C)c(S(=O)(=O)Nc3cccc(C(=O)N4CC(F)(c5ccc(Br)cc5)C4)c3)c2)cs1.

What is the InChIKey of N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

The InChIKey is MMXCDVPAMJJRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFN3O3S2/c1-17-6-7-19(24-14-36-18(2)30-24)13-25(17)37(34,35)31-23-5-3-4-20(12-23)26(33)32-15-27(29,16-32)21-8-10-22(28)11-9-21/h3-14,31H,15-16H2,1-2H3.

What are the key properties of N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide?

N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide has a molecular weight of 600.54 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(4-bromophenyl)-3-fluoroazetidine-1-carbonyl]phenyl]-2-methyl-5-(2-methyl-1,3-thiazol-4-yl)benzenesulfonamide is sourced from PubChem (CID 166344343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).