3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide

C28H28ClN5O3S2 — CID 25051812

About 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide

3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide (PubChem CID 25051812) has the molecular formula C28H28ClN5O3S2 and a molecular weight of 582.15 g/mol. Its IUPAC name is 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
• PubChem CID: 25051812
• Molecular Formula: C28H28ClN5O3S2
• Molecular Weight: 582.15 g/mol
• Exact Mass: 581.13
• IUPAC Name: 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide
• SMILES: CCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2cc(C)sc2S(=O)(=O)Nc2noc(C)c2C)c(Cl)c1
• InChI: InChI=1S/C28H28ClN5O3S2/c1-5-13-34-25(30-27(31-34)21-9-7-6-8-10-21)16-20-11-12-22(24(29)15-20)23-14-17(2)38-28(23)39(35,36)33-26-18(3)19(4)37-32-26/h6-12,14-15H,5,13,16H2,1-4H3,(H,32,33)
• InChIKey: ZHXATNYSEDRQFL-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 102.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.15
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?

The IUPAC name of 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide (CID 25051812) is 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide.

What is the SMILES notation for 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?

The canonical SMILES for 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide is CCCn1nc(-c2ccccc2)nc1Cc1ccc(-c2cc(C)sc2S(=O)(=O)Nc2noc(C)c2C)c(Cl)c1.

What is the InChIKey of 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?

The InChIKey is ZHXATNYSEDRQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClN5O3S2/c1-5-13-34-25(30-27(31-34)21-9-7-6-8-10-21)16-20-11-12-22(24(29)15-20)23-14-17(2)38-28(23)39(35,36)33-26-18(3)19(4)37-32-26/h6-12,14-15H,5,13,16H2,1-4H3,(H,32,33).

What are the key properties of 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide?

3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide has a molecular weight of 582.15 g/mol, XLogP of 7.04, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[(5-phenyl-2-propyl-1,2,4-triazol-3-yl)methyl]phenyl]-N-(4,5-dimethyl-1,2-oxazol-3-yl)-5-methylthiophene-2-sulfonamide is sourced from PubChem (CID 25051812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).