1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid

C25H31N5O8S2 — CID 10121328

About 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid

1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid (PubChem CID 10121328) has the molecular formula C25H31N5O8S2 and a molecular weight of 593.68 g/mol. Its IUPAC name is 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid
• PubChem CID: 10121328
• Molecular Formula: C25H31N5O8S2
• Molecular Weight: 593.68 g/mol
• Exact Mass: 593.16
• IUPAC Name: 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid
• SMILES: CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)O)cn4)cc3)CC2)ccc1O
• InChI: InChI=1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/t24-/m0/s1
• InChIKey: AYDIROIWJSURNI-DEOSSOPVSA-N
• XLogP: 1.37
• TPSA: 191.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.68
LogP ≤ 5	1.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid?

The IUPAC name of 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid (CID 10121328) is 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid is CS(=O)(=O)Nc1cc([C@@H](O)CNCC2CCN(S(=O)(=O)c3ccc(-n4cc(C(=O)O)cn4)cc3)CC2)ccc1O.

What is the InChIKey of 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid?

The InChIKey is AYDIROIWJSURNI-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H31N5O8S2/c1-39(35,36)28-22-12-18(2-7-23(22)31)24(32)15-26-13-17-8-10-29(11-9-17)40(37,38)21-5-3-20(4-6-21)30-16-19(14-27-30)25(33)34/h2-7,12,14,16-17,24,26,28,31-32H,8-11,13,15H2,1H3,(H,33,34)/t24-/m0/s1.

What are the key properties of 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid?

1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid has a molecular weight of 593.68 g/mol, XLogP of 1.37, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[[(2R)-2-hydroxy-2-[4-hydroxy-3-(methanesulfonamido)phenyl]ethyl]amino]methyl]piperidin-1-yl]sulfonylphenyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 10121328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).