2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide

C44H40Cl2N8O8S2 — CID 4658785

About 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide

2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (PubChem CID 4658785) has the molecular formula C44H40Cl2N8O8S2 and a molecular weight of 943.89 g/mol. Its IUPAC name is 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
• PubChem CID: 4658785
• Molecular Formula: C44H40Cl2N8O8S2
• Molecular Weight: 943.89 g/mol
• Exact Mass: 942.18
• IUPAC Name: 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide
• SMILES: Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3NC(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)c2)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C44H40Cl2N8O8S2/c1-27-39(43(57)53(49(27)3)29-15-9-7-10-16-29)51(5)63(59,60)31-21-23-35(45)33(25-31)41(55)47-37-19-13-14-20-38(37)48-42(56)34-26-32(22-24-36(34)46)64(61,62)52(6)40-28(2)50(4)54(44(40)58)30-17-11-8-12-18-30/h7-26H,1-6H3,(H,47,55)(H,48,56)
• InChIKey: WPCQZRQISVUPFZ-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 186.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.89
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?

The IUPAC name of 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide (CID 4658785) is 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide.

What is the SMILES notation for 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?

The canonical SMILES for 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is Cc1c(N(C)S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccccc3NC(=O)c3cc(S(=O)(=O)N(C)c4c(C)n(C)n(-c5ccccc5)c4=O)ccc3Cl)c2)c(=O)n(-c2ccccc2)n1C.

What is the InChIKey of 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?

The InChIKey is WPCQZRQISVUPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40Cl2N8O8S2/c1-27-39(43(57)53(49(27)3)29-15-9-7-10-16-29)51(5)63(59,60)31-21-23-35(45)33(25-31)41(55)47-37-19-13-14-20-38(37)48-42(56)34-26-32(22-24-36(34)46)64(61,62)52(6)40-28(2)50(4)54(44(40)58)30-17-11-8-12-18-30/h7-26H,1-6H3,(H,47,55)(H,48,56).

What are the key properties of 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide?

2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide has a molecular weight of 943.89 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-[[2-chloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzoyl]amino]phenyl]-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-methylsulfamoyl]benzamide is sourced from PubChem (CID 4658785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).