4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide

C34H41N5O2S — CID 20743294

IUPAC4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cc(-c5ccccc5)[nH]n4n3)c2)cc1
InChIInChI=1S/C34H41N5O2S/c1-2-3-4-5-6-7-8-9-10-12-16-27-21-23-31(24-22-27)42(40,41)38-30-20-15-19-29(25-30)34-35-33-26-32(36-39(33)37-34)28-17-13-11-14-18-28/h11,13-15,17-26,36,38H,2-10,12,16H2,1H3
InChIKeyJYSVHFZWVAHKLA-UHFFFAOYSA-N
MW583.80 g/mol
LogP8.66
Rot. Bonds16

About 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide

4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide (PubChem CID 20743294) has the molecular formula C34H41N5O2S and a molecular weight of 583.80 g/mol. Its IUPAC name is 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide
PubChem CID20743294
Molecular FormulaC34H41N5O2S
Molecular Weight583.80 g/mol
Exact Mass583.30
IUPAC Name4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide
SMILESCCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cc(-c5ccccc5)[nH]n4n3)c2)cc1
InChIInChI=1S/C34H41N5O2S/c1-2-3-4-5-6-7-8-9-10-12-16-27-21-23-31(24-22-27)42(40,41)38-30-20-15-19-29(25-30)34-35-33-26-32(36-39(33)37-34)28-17-13-11-14-18-28/h11,13-15,17-26,36,38H,2-10,12,16H2,1H3
InChIKeyJYSVHFZWVAHKLA-UHFFFAOYSA-N
XLogP8.66
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.80
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-hexylbenzenesulfonamide
CID 84552335
N-(3-chlorophenyl)-4-pentylbenzenesulfonamide
CID 3741817
N-anthracen-2-yl-4-pentylbenzenesulfonamide
CID 3844846
4-butyl-N-(3-ethylphenyl)benzenesulfonamide
CID 22773820
N-[3-[(4-butylphenyl)sulfonylamino]phenyl]acetamide
CID 17388137
4-pentyl-N-[4-(pyridin-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 3868589
6-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[4-[3-[(4-pentylphenyl)sulfonylamino]phenyl]-1,3-thiazol-2-yl]hexanamide
CID 168859169
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 52669079
N-[3-tert-butyl-4-(4-hexylphenyl)-1-(2-phenylpropan-2-yl)pyrazol-5-yl]benzenesulfonamide
CID 72944673
N-[4-(benzenesulfonamidocarbamoyl)phenyl]-4-pentylbenzenesulfonamide
CID 10289140
N-(3-propylphenyl)benzenesulfonamide
CID 71064838
3-[2-[4-[(4-butylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688780

Frequently Asked Questions

What is the IUPAC name of 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide (CID 20743294) is 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide is CCCCCCCCCCCCc1ccc(S(=O)(=O)Nc2cccc(-c3nc4cc(-c5ccccc5)[nH]n4n3)c2)cc1.
What is the InChIKey of 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide?
The InChIKey is JYSVHFZWVAHKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O2S/c1-2-3-4-5-6-7-8-9-10-12-16-27-21-23-31(24-22-27)42(40,41)38-30-20-15-19-29(25-30)34-35-33-26-32(36-39(33)37-34)28-17-13-11-14-18-28/h11,13-15,17-26,36,38H,2-10,12,16H2,1H3.
What are the key properties of 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide?
4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide has a molecular weight of 583.80 g/mol, XLogP of 8.66, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecyl-N-[3-(6-phenyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 20743294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).