2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide

C30H34Cl2N4O4S — CID 167888579

About 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide

2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide (PubChem CID 167888579) has the molecular formula C30H34Cl2N4O4S and a molecular weight of 617.60 g/mol. Its IUPAC name is 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide
• PubChem CID: 167888579
• Molecular Formula: C30H34Cl2N4O4S
• Molecular Weight: 617.60 g/mol
• Exact Mass: 616.17
• IUPAC Name: 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide
• SMILES: Cc1c(NS(=O)(=O)c2cc(C(=O)NCC34CC5CC(CC(C)(C5)C3)C4)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C30H34Cl2N4O4S/c1-18-26(28(38)36(35(18)3)21-7-5-4-6-8-21)34-41(39,40)25-10-22(23(31)11-24(25)32)27(37)33-17-30-14-19-9-20(15-30)13-29(2,12-19)16-30/h4-8,10-11,19-20,34H,9,12-17H2,1-3H3,(H,33,37)
• InChIKey: BRODENPXMIXPJE-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.60
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide?

The IUPAC name of 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide (CID 167888579) is 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide.

What is the SMILES notation for 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide?

The canonical SMILES for 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide is Cc1c(NS(=O)(=O)c2cc(C(=O)NCC34CC5CC(CC(C)(C5)C3)C4)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide?

The InChIKey is BRODENPXMIXPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34Cl2N4O4S/c1-18-26(28(38)36(35(18)3)21-7-5-4-6-8-21)34-41(39,40)25-10-22(23(31)11-24(25)32)27(37)33-17-30-14-19-9-20(15-30)13-29(2,12-19)16-30/h4-8,10-11,19-20,34H,9,12-17H2,1-3H3,(H,33,37).

What are the key properties of 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide?

2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide has a molecular weight of 617.60 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-[(3-methyl-1-adamantyl)methyl]benzamide is sourced from PubChem (CID 167888579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).