3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

C43H52Cl3N7O6S — CID 20561799

About 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide

3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (PubChem CID 20561799) has the molecular formula C43H52Cl3N7O6S and a molecular weight of 901.36 g/mol. Its IUPAC name is 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

Molecular Properties

• Compound Name: 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• PubChem CID: 20561799
• Molecular Formula: C43H52Cl3N7O6S
• Molecular Weight: 901.36 g/mol
• Exact Mass: 899.28
• IUPAC Name: 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide
• SMILES: CCCCS(=O)(=O)Nc1cnn(C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c1
• InChI: InChI=1S/C43H52Cl3N7O6S/c1-9-13-19-60(57,58)51-30-24-47-52(25-30)37-38(50-53(41(37)56)36-32(45)22-28(44)23-33(36)46)49-39(54)26-15-14-16-29(20-26)48-40(55)34(10-2)59-35-18-17-27(42(5,6)11-3)21-31(35)43(7,8)12-4/h14-18,20-25,34,37,51H,9-13,19H2,1-8H3,(H,48,55)(H,49,50,54)
• InChIKey: BMRYFSARISBCIO-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 164.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.36
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The IUPAC name of 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide (CID 20561799) is 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide.

What is the SMILES notation for 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The canonical SMILES for 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is CCCCS(=O)(=O)Nc1cnn(C2C(=O)N(c3c(Cl)cc(Cl)cc3Cl)N=C2NC(=O)c2cccc(NC(=O)C(CC)Oc3ccc(C(C)(C)CC)cc3C(C)(C)CC)c2)c1.

What is the InChIKey of 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

The InChIKey is BMRYFSARISBCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52Cl3N7O6S/c1-9-13-19-60(57,58)51-30-24-47-52(25-30)37-38(50-53(41(37)56)36-32(45)22-28(44)23-33(36)46)49-39(54)26-15-14-16-29(20-26)48-40(55)34(10-2)59-35-18-17-27(42(5,6)11-3)21-31(35)43(7,8)12-4/h14-18,20-25,34,37,51H,9-13,19H2,1-8H3,(H,48,55)(H,49,50,54).

What are the key properties of 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide?

3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide has a molecular weight of 901.36 g/mol, XLogP of 9.89, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-N-[4-[4-(butylsulfonylamino)pyrazol-1-yl]-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]benzamide is sourced from PubChem (CID 20561799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).