3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

C28H30N4O4S — CID 4841977

IUPAC3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C28H30N4O4S/c1-4-5-19-31(23-14-8-6-9-15-23)37(35,36)25-18-12-13-22(20-25)27(33)29-26-21(2)30(3)32(28(26)34)24-16-10-7-11-17-24/h6-18,20H,4-5,19H2,1-3H3,(H,29,33)
InChIKeyZFKWHSCAHVANRB-UHFFFAOYSA-N
MW518.64 g/mol
LogP4.73
Rot. Bonds9

About 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide

3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (PubChem CID 4841977) has the molecular formula C28H30N4O4S and a molecular weight of 518.64 g/mol. Its IUPAC name is 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
PubChem CID4841977
Molecular FormulaC28H30N4O4S
Molecular Weight518.64 g/mol
Exact Mass518.20
IUPAC Name3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide
SMILESCCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1
InChIInChI=1S/C28H30N4O4S/c1-4-5-19-31(23-14-8-6-9-15-23)37(35,36)25-18-12-13-22(20-25)27(33)29-26-21(2)30(3)32(28(26)34)24-16-10-7-11-17-24/h6-18,20H,4-5,19H2,1-3H3,(H,29,33)
InChIKeyZFKWHSCAHVANRB-UHFFFAOYSA-N
XLogP4.73
TPSA93.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The IUPAC name of 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide (CID 4841977) is 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide.
What is the SMILES notation for 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The canonical SMILES for 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is CCCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)Nc2c(C)n(C)n(-c3ccccc3)c2=O)c1.
What is the InChIKey of 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
The InChIKey is ZFKWHSCAHVANRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O4S/c1-4-5-19-31(23-14-8-6-9-15-23)37(35,36)25-18-12-13-22(20-25)27(33)29-26-21(2)30(3)32(28(26)34)24-16-10-7-11-17-24/h6-18,20H,4-5,19H2,1-3H3,(H,29,33).
What are the key properties of 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide?
3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide has a molecular weight of 518.64 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butyl(phenyl)sulfamoyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)benzamide is sourced from PubChem (CID 4841977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).