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

C32H35F3N4O7S — CID 69234392

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

2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 69234392) has the molecular formula C32H35F3N4O7S and a molecular weight of 676.71 g/mol. Its IUPAC name is 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69234392
• Molecular Formula: C32H35F3N4O7S
• Molecular Weight: 676.71 g/mol
• Exact Mass: 676.22
• IUPAC Name: 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(CCn1cnc(-c2cccc(CC(=O)O)c2)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C30H34N4O5S.C2HF3O2/c1-30(2,14-15-34-20-27(31-21-34)23-9-6-8-22(16-23)17-29(36)37)32-19-28(35)24-10-7-11-25(18-24)33-40(38,39)26-12-4-3-5-13-26;3-2(4,5)1(6)7/h3-13,16,18,20-21,28,32-33,35H,14-15,17,19H2,1-2H3,(H,36,37);(H,6,7)
• InChIKey: HNEPXRVBAPREDX-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 170.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid (CID 69234392) is 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is CC(C)(CCn1cnc(-c2cccc(CC(=O)O)c2)c1)NCC(O)c1cccc(NS(=O)(=O)c2ccccc2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is HNEPXRVBAPREDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O5S.C2HF3O2/c1-30(2,14-15-34-20-27(31-21-34)23-9-6-8-22(16-23)17-29(36)37)32-19-28(35)24-10-7-11-25(18-24)33-40(38,39)26-12-4-3-5-13-26;3-2(4,5)1(6)7/h3-13,16,18,20-21,28,32-33,35H,14-15,17,19H2,1-2H3,(H,36,37);(H,6,7).

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

2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 676.71 g/mol, XLogP of 5.10, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[1-[3-[[2-[3-(benzenesulfonamido)phenyl]-2-hydroxyethyl]amino]-3-methylbutyl]imidazol-4-yl]phenyl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69234392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).