2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid

C23H21F3N4O7S2 — CID 71572309

About 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid

2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid (PubChem CID 71572309) has the molecular formula C23H21F3N4O7S2 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid
• PubChem CID: 71572309
• Molecular Formula: C23H21F3N4O7S2
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.08
• IUPAC Name: 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid
• SMILES: Cc1ccc(-c2cc(C(F)(F)F)nn2-c2ccc(S(=O)(=O)NC(=O)/C=C/C(=O)NCCS(=O)(=O)O)cc2)cc1
• InChI: InChI=1S/C23H21F3N4O7S2/c1-15-2-4-16(5-3-15)19-14-20(23(24,25)26)28-30(19)17-6-8-18(9-7-17)39(36,37)29-22(32)11-10-21(31)27-12-13-38(33,34)35/h2-11,14H,12-13H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/b11-10+
• InChIKey: CGTZMJKYAHTFSU-ZHACJKMWSA-N
• XLogP: 2.23
• TPSA: 164.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid (CID 71572309) is 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid.

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

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

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

The InChIKey is CGTZMJKYAHTFSU-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H21F3N4O7S2/c1-15-2-4-16(5-3-15)19-14-20(23(24,25)26)28-30(19)17-6-8-18(9-7-17)39(36,37)29-22(32)11-10-21(31)27-12-13-38(33,34)35/h2-11,14H,12-13H2,1H3,(H,27,31)(H,29,32)(H,33,34,35)/b11-10+.

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

2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid has a molecular weight of 586.57 g/mol, XLogP of 2.23, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(E)-4-[[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylamino]-4-oxobut-2-enoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 71572309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).