2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride

C23H24ClN5O5S — CID 69292347

About 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride

2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride (PubChem CID 69292347) has the molecular formula C23H24ClN5O5S and a molecular weight of 518.00 g/mol. Its IUPAC name is 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride
• PubChem CID: 69292347
• Molecular Formula: C23H24ClN5O5S
• Molecular Weight: 518.00 g/mol
• Exact Mass: 517.12
• IUPAC Name: 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride
• SMILES: Cl.Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(OCC(=O)O)c2)c1
• InChI: InChI=1S/C23H23N5O5S.ClH/c1-26-15-22(24-17-26)34(31,32)27(14-19-4-2-5-21(12-19)33-16-23(29)30)13-18-6-8-20(9-7-18)28-11-3-10-25-28;/h2-12,15,17H,13-14,16H2,1H3,(H,29,30);1H
• InChIKey: AIBCTGYLIRRWDK-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 119.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.00
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride (CID 69292347) is 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride is Cl.Cn1cnc(S(=O)(=O)N(Cc2ccc(-n3cccn3)cc2)Cc2cccc(OCC(=O)O)c2)c1.

What is the InChIKey of 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride?

The InChIKey is AIBCTGYLIRRWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5S.ClH/c1-26-15-22(24-17-26)34(31,32)27(14-19-4-2-5-21(12-19)33-16-23(29)30)13-18-6-8-20(9-7-18)28-11-3-10-25-28;/h2-12,15,17H,13-14,16H2,1H3,(H,29,30);1H.

What are the key properties of 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride?

2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride has a molecular weight of 518.00 g/mol, XLogP of 2.88, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[(1-methylimidazol-4-yl)sulfonyl-[(4-pyrazol-1-ylphenyl)methyl]amino]methyl]phenoxy]acetic acid;hydrochloride is sourced from PubChem (CID 69292347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).