4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid

C25H30N2O6S2 — CID 23106401

About 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid

4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid (PubChem CID 23106401) has the molecular formula C25H30N2O6S2 and a molecular weight of 518.66 g/mol. Its IUPAC name is 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid
• PubChem CID: 23106401
• Molecular Formula: C25H30N2O6S2
• Molecular Weight: 518.66 g/mol
• Exact Mass: 518.15
• IUPAC Name: 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid
• SMILES: COc1cc(C(=O)O)ccc1COc1cc(C)c(C)cc1N(CC(C)C)S(=O)(=O)c1nc(C)cs1
• InChI: InChI=1S/C25H30N2O6S2/c1-15(2)12-27(35(30,31)25-26-18(5)14-34-25)21-9-16(3)17(4)10-23(21)33-13-20-8-7-19(24(28)29)11-22(20)32-6/h7-11,14-15H,12-13H2,1-6H3,(H,28,29)
• InChIKey: MKUCVKNNOZQFIC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.66
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid?

The IUPAC name of 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid (CID 23106401) is 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid.

What is the SMILES notation for 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid?

The canonical SMILES for 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1COc1cc(C)c(C)cc1N(CC(C)C)S(=O)(=O)c1nc(C)cs1.

What is the InChIKey of 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid?

The InChIKey is MKUCVKNNOZQFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O6S2/c1-15(2)12-27(35(30,31)25-26-18(5)14-34-25)21-9-16(3)17(4)10-23(21)33-13-20-8-7-19(24(28)29)11-22(20)32-6/h7-11,14-15H,12-13H2,1-6H3,(H,28,29).

What are the key properties of 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid?

4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid has a molecular weight of 518.66 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,5-dimethyl-2-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]-3-methoxybenzoic acid is sourced from PubChem (CID 23106401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).