2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid

C30H34N4O6S — CID 59860839

About 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid

2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid (PubChem CID 59860839) has the molecular formula C30H34N4O6S and a molecular weight of 578.69 g/mol. Its IUPAC name is 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid
• PubChem CID: 59860839
• Molecular Formula: C30H34N4O6S
• Molecular Weight: 578.69 g/mol
• Exact Mass: 578.22
• IUPAC Name: 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid
• SMILES: CC(C)(CCn1cnc(-c2ccc(OCC(=O)O)cc2)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1
• InChI: InChI=1S/C30H34N4O6S/c1-30(2,15-16-34-19-27(31-21-34)22-11-13-25(14-12-22)40-20-29(36)37)32-18-28(35)23-7-6-8-24(17-23)33-41(38,39)26-9-4-3-5-10-26/h3-14,17,19,21,28,32-33,35H,15-16,18,20H2,1-2H3,(H,36,37)
• InChIKey: WCRYMPVZGJCREZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 142.78 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.69
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid?

The IUPAC name of 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid (CID 59860839) is 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid.

What is the SMILES notation for 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid?

The canonical SMILES for 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid is CC(C)(CCn1cnc(-c2ccc(OCC(=O)O)cc2)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.

What is the InChIKey of 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid?

The InChIKey is WCRYMPVZGJCREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O6S/c1-30(2,15-16-34-19-27(31-21-34)22-11-13-25(14-12-22)40-20-29(36)37)32-18-28(35)23-7-6-8-24(17-23)33-41(38,39)26-9-4-3-5-10-26/h3-14,17,19,21,28,32-33,35H,15-16,18,20H2,1-2H3,(H,36,37).

What are the key properties of 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid?

2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid has a molecular weight of 578.69 g/mol, XLogP of 4.31, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenoxy]acetic acid is sourced from PubChem (CID 59860839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).