4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid

C25H28N2O7S2 — CID 143493094

About 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid

4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid (PubChem CID 143493094) has the molecular formula C25H28N2O7S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid
• PubChem CID: 143493094
• Molecular Formula: C25H28N2O7S2
• Molecular Weight: 532.64 g/mol
• Exact Mass: 532.13
• IUPAC Name: 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid
• SMILES: COc1cc(OCc2ccc(C(=O)O)cc2)c(N(CC2(C)COC2)S(=O)(=O)c2nc(C)cs2)cc1C
• InChI: InChI=1S/C25H28N2O7S2/c1-16-9-20(22(10-21(16)32-4)34-11-18-5-7-19(8-6-18)23(28)29)27(13-25(3)14-33-15-25)36(30,31)24-26-17(2)12-35-24/h5-10,12H,11,13-15H2,1-4H3,(H,28,29)
• InChIKey: YCAZPWPNUHLSOA-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 115.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.64
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid (CID 143493094) is 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid is COc1cc(OCc2ccc(C(=O)O)cc2)c(N(CC2(C)COC2)S(=O)(=O)c2nc(C)cs2)cc1C.

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

The InChIKey is YCAZPWPNUHLSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O7S2/c1-16-9-20(22(10-21(16)32-4)34-11-18-5-7-19(8-6-18)23(28)29)27(13-25(3)14-33-15-25)36(30,31)24-26-17(2)12-35-24/h5-10,12H,11,13-15H2,1-4H3,(H,28,29).

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

4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid has a molecular weight of 532.64 g/mol, XLogP of 4.28, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-methoxy-4-methyl-2-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 143493094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).