N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide

C34H43N3O2S — CID 72944673

IUPACN-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide
SMILESCCCCCCc1ccc(-c2c(C(C)(C)C)nn(C(C)(C)c3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H43N3O2S/c1-7-8-9-12-17-26-22-24-27(25-23-26)30-31(33(2,3)4)35-37(34(5,6)28-18-13-10-14-19-28)32(30)36-40(38,39)29-20-15-11-16-21-29/h10-11,13-16,18-25,36H,7-9,12,17H2,1-6H3
InChIKeyXKYGTOWPPRGRJR-UHFFFAOYSA-N
MW557.80 g/mol
LogP8.55
Rot. Bonds11

About N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide

N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide (PubChem CID 72944673) has the molecular formula C34H43N3O2S and a molecular weight of 557.80 g/mol. Its IUPAC name is N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide
PubChem CID72944673
Molecular FormulaC34H43N3O2S
Molecular Weight557.80 g/mol
Exact Mass557.31
IUPAC NameN-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide
SMILESCCCCCCc1ccc(-c2c(C(C)(C)C)nn(C(C)(C)c3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C34H43N3O2S/c1-7-8-9-12-17-26-22-24-27(25-23-26)30-31(33(2,3)4)35-37(34(5,6)28-18-13-10-14-19-28)32(30)36-40(38,39)29-20-15-11-16-21-29/h10-11,13-16,18-25,36H,7-9,12,17H2,1-6H3
InChIKeyXKYGTOWPPRGRJR-UHFFFAOYSA-N
XLogP8.55
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.80
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(4-phenylphenyl)-2,4,6-tris(4-tetradecylphenyl)benzene
CID 132609480
N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
4-pentyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3868589
4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide
CID 20743294
1-pentadecyl-4-phenylbenzene
CID 57166115
4-hexyl-N-(1-hydroxy-2-methylpropan-2-yl)benzenesulfonamide
CID 84556988
4-butyl-N-(2-butylphenyl)benzenesulfonamide
CID 22774370
4-butyl-N-diethylphosphanylbenzenesulfonamide;N-diethylphosphanylbenzenesulfonamide
CID 145301695
1-(4-heptylphenyl)-1-phenylethanol
CID 59545473
1-tert-butyl-4-undecylbenzene
CID 162402478
N-[4-nonyl-3-(trifluoromethyl)-1,2-oxazol-5-yl]benzenesulfonamide
CID 18617283
4-pentyl-N-[2-[2-phenyl-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-5-yl]ethyl]benzenesulfonamide
CID 24825345

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide?
The IUPAC name of N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide (CID 72944673) is N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide is CCCCCCc1ccc(-c2c(C(C)(C)C)nn(C(C)(C)c3ccccc3)c2NS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide?
The InChIKey is XKYGTOWPPRGRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43N3O2S/c1-7-8-9-12-17-26-22-24-27(25-23-26)30-31(33(2,3)4)35-37(34(5,6)28-18-13-10-14-19-28)32(30)36-40(38,39)29-20-15-11-16-21-29/h10-11,13-16,18-25,36H,7-9,12,17H2,1-6H3.
What are the key properties of N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide?
N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide has a molecular weight of 557.80 g/mol, XLogP of 8.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 72944673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).