2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid

C23H23F3N4O9S2 — CID 71572310

About 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid

2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid (PubChem CID 71572310) has the molecular formula C23H23F3N4O9S2 and a molecular weight of 620.58 g/mol. Its IUPAC name is 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
• PubChem CID: 71572310
• Molecular Formula: C23H23F3N4O9S2
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.09
• IUPAC Name: 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(O)C(O)C(=O)NCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C23H23F3N4O9S2/c1-13-2-4-14(5-3-13)17-12-18(23(24,25)26)28-30(17)15-6-8-16(9-7-15)41(38,39)29-22(34)20(32)19(31)21(33)27-10-11-40(35,36)37/h2-9,12,19-20,31-32H,10-11H2,1H3,(H,27,33)(H,29,34)(H,35,36,37)
• InChIKey: CZEBGQAKAXTTIU-UHFFFAOYSA-N
• XLogP: 0.40
• TPSA: 204.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	0.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The IUPAC name of 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid (CID 71572310) is 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid.

What is the SMILES notation for 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The canonical SMILES for 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid is Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)C(O)C(O)C(=O)NCCS(=O)(=O)O)cc2)cc1.

What is the InChIKey of 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

The InChIKey is CZEBGQAKAXTTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O9S2/c1-13-2-4-14(5-3-13)17-12-18(23(24,25)26)28-30(17)15-6-8-16(9-7-15)41(38,39)29-22(34)20(32)19(31)21(33)27-10-11-40(35,36)37/h2-9,12,19-20,31-32H,10-11H2,1H3,(H,27,33)(H,29,34)(H,35,36,37).

What are the key properties of 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid?

2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid has a molecular weight of 620.58 g/mol, XLogP of 0.40, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,3-dihydroxy-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobutanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 71572310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).