4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide

C29H31N3O3S — CID 164990885

IUPAC4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(C)c1CC(=O)CCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C29H31N3O3S/c1-21-9-8-10-22(2)28(21)20-26(33)14-7-6-13-24-19-29(23-11-4-3-5-12-23)32(31-24)25-15-17-27(18-16-25)36(30,34)35/h3-5,8-12,15-19H,6-7,13-14,20H2,1-2H3,(H2,30,34,35)
InChIKeyGVIWZEAANQCHHT-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.33
Rot. Bonds10

About 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide

4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide (PubChem CID 164990885) has the molecular formula C29H31N3O3S and a molecular weight of 501.65 g/mol. Its IUPAC name is 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
PubChem CID164990885
Molecular FormulaC29H31N3O3S
Molecular Weight501.65 g/mol
Exact Mass501.21
IUPAC Name4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide
SMILESCc1cccc(C)c1CC(=O)CCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1
InChIInChI=1S/C29H31N3O3S/c1-21-9-8-10-22(2)28(21)20-26(33)14-7-6-13-24-19-29(23-11-4-3-5-12-23)32(31-24)25-15-17-27(18-16-25)36(30,34)35/h3-5,8-12,15-19H,6-7,13-14,20H2,1-2H3,(H2,30,34,35)
InChIKeyGVIWZEAANQCHHT-UHFFFAOYSA-N
XLogP5.33
TPSA95.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[5-(3-iodophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanoic acid
CID 53318791
2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetic acid
CID 12052546
4-(3,5-diphenylpyrazol-1-yl)benzenesulfonamide
CID 3878623
[1-(4-methylsulfonylphenyl)-5-phenylpyrazol-3-yl]methanamine
CID 52951388
1-methyl-1-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]urea
CID 22315588
4-[3-(methylamino)-5-phenylpyrazol-1-yl]benzenesulfonamide
CID 22315384
N-methyl-N-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanamide
CID 67663106
2-[5-(4-methoxyphenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]acetamide
CID 139817988
[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]methanesulfinic acid
CID 137462338
N-methyl-2-[5-phenyl-1-(4-sulfamoylphenyl)pyrazol-3-yl]propanamide
CID 67663105
N-(3-chlorophenyl)-2-[5-(4-chlorophenyl)-1-(4-sulfamoylphenyl)pyrazol-3-yl]-N-methylacetamide
CID 139817998
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide;1-phenylbutan-2-one
CID 174437411

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide (CID 164990885) is 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide is Cc1cccc(C)c1CC(=O)CCCCc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1.
What is the InChIKey of 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
The InChIKey is GVIWZEAANQCHHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S/c1-21-9-8-10-22(2)28(21)20-26(33)14-7-6-13-24-19-29(23-11-4-3-5-12-23)32(31-24)25-15-17-27(18-16-25)36(30,34)35/h3-5,8-12,15-19H,6-7,13-14,20H2,1-2H3,(H2,30,34,35).
What are the key properties of 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide?
4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide has a molecular weight of 501.65 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(2,6-dimethylphenyl)-5-oxohexyl]-5-phenylpyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 164990885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).