sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide

C26H20N5NaO4S2 — CID 138377475

About sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide

sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide (PubChem CID 138377475) has the molecular formula C26H20N5NaO4S2 and a molecular weight of 553.60 g/mol. Its IUPAC name is sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide.

Molecular Properties

• Compound Name: sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
• PubChem CID: 138377475
• Molecular Formula: C26H20N5NaO4S2
• Molecular Weight: 553.60 g/mol
• Exact Mass: 553.09
• IUPAC Name: sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide
• SMILES: COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)nn2-c2ccccc2)cc1.[Na+]
• InChI: InChI=1S/C26H21N5O4S2.Na/c1-35-21-11-7-18(8-12-21)24-17-23(29-31(24)20-5-3-2-4-6-20)25(32)28-19-9-13-22(14-10-19)37(33,34)30-26-27-15-16-36-26;/h2-17H,1H3,(H2,27,28,30,32);/q;+1/p-1
• InChIKey: IATHKXKCWKVUFX-UHFFFAOYSA-M
• XLogP: 2.65
• TPSA: 117.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.60
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?

The IUPAC name of sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide (CID 138377475) is sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide.

What is the SMILES notation for sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?

The canonical SMILES for sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide is COc1ccc(-c2cc(C(=O)Nc3ccc(S(=O)(=O)[N-]c4nccs4)cc3)nn2-c2ccccc2)cc1.[Na+].

What is the InChIKey of sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?

The InChIKey is IATHKXKCWKVUFX-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H21N5O4S2.Na/c1-35-21-11-7-18(8-12-21)24-17-23(29-31(24)20-5-3-2-4-6-20)25(32)28-19-9-13-22(14-10-19)37(33,34)30-26-27-15-16-36-26;/h2-17H,1H3,(H2,27,28,30,32);/q;+1/p-1.

What are the key properties of sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide?

sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide has a molecular weight of 553.60 g/mol, XLogP of 2.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [4-[[5-(4-methoxyphenyl)-1-phenylpyrazole-3-carbonyl]amino]phenyl]sulfonyl-(1,3-thiazol-2-yl)azanide is sourced from PubChem (CID 138377475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).