1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide

C32H35N5O6S — CID 87138244

About 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide

1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide (PubChem CID 87138244) has the molecular formula C32H35N5O6S and a molecular weight of 617.73 g/mol. Its IUPAC name is 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide
• PubChem CID: 87138244
• Molecular Formula: C32H35N5O6S
• Molecular Weight: 617.73 g/mol
• Exact Mass: 617.23
• IUPAC Name: 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide
• SMILES: CCCc1cc(C(=O)N[C@H](Cc2ccccc2)CN(O)C=O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1
• InChI: InChI=1S/C32H35N5O6S/c1-3-9-28-19-30(32(40)33-27(21-36(41)22-38)18-24-10-5-4-6-11-24)34-37(28)20-25-14-16-26(17-15-25)29-12-7-8-13-31(29)44(42,43)35-23(2)39/h4-8,10-17,19,22,27,41H,3,9,18,20-21H2,1-2H3,(H,33,40)(H,35,39)/t27-/m1/s1
• InChIKey: KNBIWBSYUHNGEL-HHHXNRCGSA-N
• XLogP: 3.56
• TPSA: 150.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.73
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide?

The IUPAC name of 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide (CID 87138244) is 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide.

What is the SMILES notation for 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide?

The canonical SMILES for 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide is CCCc1cc(C(=O)N[C@H](Cc2ccccc2)CN(O)C=O)nn1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)=O)cc1.

What is the InChIKey of 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide?

The InChIKey is KNBIWBSYUHNGEL-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H35N5O6S/c1-3-9-28-19-30(32(40)33-27(21-36(41)22-38)18-24-10-5-4-6-11-24)34-37(28)20-25-14-16-26(17-15-25)29-12-7-8-13-31(29)44(42,43)35-23(2)39/h4-8,10-17,19,22,27,41H,3,9,18,20-21H2,1-2H3,(H,33,40)(H,35,39)/t27-/m1/s1.

What are the key properties of 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide?

1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide has a molecular weight of 617.73 g/mol, XLogP of 3.56, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-[2-(acetylsulfamoyl)phenyl]phenyl]methyl]-N-[(2R)-1-[formyl(hydroxy)amino]-3-phenylpropan-2-yl]-5-propylpyrazole-3-carboxamide is sourced from PubChem (CID 87138244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).