3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide

C33H41N9O3S — CID 20707535

IUPAC3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide
SMILESCc1ccc(OCCCNS(=O)(=O)c2cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c(C)c1
InChIInChI=1S/C33H41N9O3S/c1-20-10-11-25(21(2)14-20)45-13-9-12-34-46(43,44)24-16-22(30-35-28-18-26(32(3,4)5)37-41(28)39-30)15-23(17-24)31-36-29-19-27(33(6,7)8)38-42(29)40-31/h10-11,14-19,34,37-38H,9,12-13H2,1-8H3
InChIKeyIUIRZFYBARKXJU-UHFFFAOYSA-N
MW643.82 g/mol
LogP5.72
Rot. Bonds9

About 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide

3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide (PubChem CID 20707535) has the molecular formula C33H41N9O3S and a molecular weight of 643.82 g/mol. Its IUPAC name is 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide.

Molecular Properties

Compound Name3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide
PubChem CID20707535
Molecular FormulaC33H41N9O3S
Molecular Weight643.82 g/mol
Exact Mass643.31
IUPAC Name3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide
SMILESCc1ccc(OCCCNS(=O)(=O)c2cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c(C)c1
InChIInChI=1S/C33H41N9O3S/c1-20-10-11-25(21(2)14-20)45-13-9-12-34-46(43,44)24-16-22(30-35-28-18-26(32(3,4)5)37-41(28)39-30)15-23(17-24)31-36-29-19-27(33(6,7)8)38-42(29)40-31/h10-11,14-19,34,37-38H,9,12-13H2,1-8H3
InChIKeyIUIRZFYBARKXJU-UHFFFAOYSA-N
XLogP5.72
TPSA147.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.82
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide with MolForge

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Related Compounds

4-tert-butyl-N-[2-(2,4-dimethylphenoxy)ethyl]benzenesulfonamide
CID 113100923
N-[3-(2,4-dimethylphenoxy)propyl]methanesulfonamide
CID 20661102
methyl 5-[2-(2,4-dimethylphenoxy)ethylsulfamoyl]-2-methylbenzoate
CID 100558556
N-[2-(2,5-dimethylphenoxy)ethyl]-3,4-dimethylbenzenesulfonamide
CID 113100856
1-[2-(2,4-dimethylphenoxy)ethyl]-3-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]urea
CID 36962696
N-[2-(2,4-dimethylphenoxy)ethyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 113100921
N-[2-(2-methoxy-4-methylphenoxy)ethyl]-4-methylbenzenesulfonamide
CID 113101853
N-[4-[3-(2,4-dimethylphenoxy)propylamino]-6-(hydroxyamino)-1,3,5-triazin-2-yl]hydroxylamine
CID 20818467
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
N-[2-(2,3-dimethylphenoxy)ethyl]-2,4-dimethylbenzenesulfonamide
CID 113100959
2-chloro-N-[2-(2,4-dimethylphenoxy)ethyl]-5-methylsulfonylthiophene-3-sulfonamide
CID 154859485
N-[3-(2,4-dimethylphenoxy)propyl]propanamide
CID 20669618

Frequently Asked Questions

What is the IUPAC name of 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide?
The IUPAC name of 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide (CID 20707535) is 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide.
What is the SMILES notation for 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide?
The canonical SMILES for 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide is Cc1ccc(OCCCNS(=O)(=O)c2cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)cc(-c3nc4cc(C(C)(C)C)[nH]n4n3)c2)c(C)c1.
What is the InChIKey of 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide?
The InChIKey is IUIRZFYBARKXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N9O3S/c1-20-10-11-25(21(2)14-20)45-13-9-12-34-46(43,44)24-16-22(30-35-28-18-26(32(3,4)5)37-41(28)39-30)15-23(17-24)31-36-29-19-27(33(6,7)8)38-42(29)40-31/h10-11,14-19,34,37-38H,9,12-13H2,1-8H3.
What are the key properties of 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide?
3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide has a molecular weight of 643.82 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-N-[3-(2,4-dimethylphenoxy)propyl]benzenesulfonamide is sourced from PubChem (CID 20707535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).