2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid

C27H32N2O7S2 — CID 177380868

About 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid

2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (PubChem CID 177380868) has the molecular formula C27H32N2O7S2 and a molecular weight of 560.69 g/mol. Its IUPAC name is 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
• PubChem CID: 177380868
• Molecular Formula: C27H32N2O7S2
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.17
• IUPAC Name: 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
• SMILES: CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
• InChI: InChI=1S/C27H32N2O7S2/c1-27(2,3)22-9-13-25(14-10-22)38(34,35)29(16-15-20-7-11-24(12-8-20)37(28,32)33)18-21-5-4-6-23(17-21)36-19-26(30)31/h4-14,17H,15-16,18-19H2,1-3H3,(H,30,31)(H2,28,32,33)
• InChIKey: VVPLASNFMWLWPX-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 144.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?

The IUPAC name of 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (CID 177380868) is 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.

What is the SMILES notation for 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?

The canonical SMILES for 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1.

What is the InChIKey of 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?

The InChIKey is VVPLASNFMWLWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O7S2/c1-27(2,3)22-9-13-25(14-10-22)38(34,35)29(16-15-20-7-11-24(12-8-20)37(28,32)33)18-21-5-4-6-23(17-21)36-19-26(30)31/h4-14,17H,15-16,18-19H2,1-3H3,(H,30,31)(H2,28,32,33).

What are the key properties of 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?

2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 560.69 g/mol, XLogP of 3.53, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(4-tert-butylphenyl)sulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 177380868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).