[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

C27H32N4O6S — CID 2404639

About [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (PubChem CID 2404639) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

Molecular Properties

• Compound Name: [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• PubChem CID: 2404639
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate
• SMILES: Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C27H32N4O6S/c1-19-25(26(33)31(30(19)3)22-14-8-5-9-15-22)28-38(35,36)23-16-10-11-20(17-23)27(34)37-18-24(32)29(2)21-12-6-4-7-13-21/h5,8-11,14-17,21,28H,4,6-7,12-13,18H2,1-3H3
• InChIKey: DDDBKMDXAQXLON-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 119.71 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	540.64
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The IUPAC name of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate (CID 2404639) is [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate.

What is the SMILES notation for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The canonical SMILES for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is Cc1c(NS(=O)(=O)c2cccc(C(=O)OCC(=O)N(C)C3CCCCC3)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

The InChIKey is DDDBKMDXAQXLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-19-25(26(33)31(30(19)3)22-14-8-5-9-15-22)28-38(35,36)23-16-10-11-20(17-23)27(34)37-18-24(32)29(2)21-12-6-4-7-13-21/h5,8-11,14-17,21,28H,4,6-7,12-13,18H2,1-3H3.

What are the key properties of [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate?

[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate has a molecular weight of 540.64 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyclohexyl(methyl)amino]-2-oxoethyl] 3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 2404639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).