N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide

C33H37Cl2N5O4S — CID 167914419

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

N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide (PubChem CID 167914419) has the molecular formula C33H37Cl2N5O4S and a molecular weight of 670.66 g/mol. Its IUPAC name is N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide
• PubChem CID: 167914419
• Molecular Formula: C33H37Cl2N5O4S
• Molecular Weight: 670.66 g/mol
• Exact Mass: 669.19
• IUPAC Name: N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide
• SMILES: Cc1c(NS(=O)(=O)c2cc(C(=O)N(C)CC3(C)CCN(Cc4ccccc4)CC3)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C
• InChI: InChI=1S/C33H37Cl2N5O4S/c1-23-30(32(42)40(38(23)4)25-13-9-6-10-14-25)36-45(43,44)29-19-26(27(34)20-28(29)35)31(41)37(3)22-33(2)15-17-39(18-16-33)21-24-11-7-5-8-12-24/h5-14,19-20,36H,15-18,21-22H2,1-4H3
• InChIKey: UZPNWSXLXHKYEE-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 96.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.66
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide (CID 167914419) is N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide.

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

The canonical SMILES for N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide is Cc1c(NS(=O)(=O)c2cc(C(=O)N(C)CC3(C)CCN(Cc4ccccc4)CC3)c(Cl)cc2Cl)c(=O)n(-c2ccccc2)n1C.

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

The InChIKey is UZPNWSXLXHKYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37Cl2N5O4S/c1-23-30(32(42)40(38(23)4)25-13-9-6-10-14-25)36-45(43,44)29-19-26(27(34)20-28(29)35)31(41)37(3)22-33(2)15-17-39(18-16-33)21-24-11-7-5-8-12-24/h5-14,19-20,36H,15-18,21-22H2,1-4H3.

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

N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide has a molecular weight of 670.66 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1-benzyl-4-methylpiperidin-4-yl)methyl]-2,4-dichloro-5-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]-N-methylbenzamide is sourced from PubChem (CID 167914419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).