2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

C29H37ClN6O4S — CID 23547559

IUPAC2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(Oc1ccccc1NS(=O)(=O)CCCC)C(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
InChIInChI=1S/C29H37ClN6O4S/c1-4-6-8-9-14-25(40-24-13-11-10-12-23(24)35-41(38,39)19-7-5-2)29(37)31-22-17-15-21(16-18-22)27-32-28-26(30)20(3)33-36(28)34-27/h10-13,15-18,25,33,35H,4-9,14,19H2,1-3H3,(H,31,37)
InChIKeyWQPAIUVVXPDQGD-UHFFFAOYSA-N
MW601.17 g/mol
LogP6.58
Rot. Bonds15

About 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide

2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (PubChem CID 23547559) has the molecular formula C29H37ClN6O4S and a molecular weight of 601.17 g/mol. Its IUPAC name is 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.

Molecular Properties

Compound Name2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
PubChem CID23547559
Molecular FormulaC29H37ClN6O4S
Molecular Weight601.17 g/mol
Exact Mass600.23
IUPAC Name2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide
SMILESCCCCCCC(Oc1ccccc1NS(=O)(=O)CCCC)C(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1
InChIInChI=1S/C29H37ClN6O4S/c1-4-6-8-9-14-25(40-24-13-11-10-12-23(24)35-41(38,39)19-7-5-2)29(37)31-22-17-15-21(16-18-22)27-32-28-26(30)20(3)33-36(28)34-27/h10-13,15-18,25,33,35H,4-9,14,19H2,1-3H3,(H,31,37)
InChIKeyWQPAIUVVXPDQGD-UHFFFAOYSA-N
XLogP6.58
TPSA130.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.17
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[3-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)propoxy]phenyl]-2-(4-methylphenyl)tetradecanamide
CID 59931891
N-[4-[7-chloro-6-(2,6-dimethylphenyl)-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]-3-dihexoxyphosphanyl-2-methylpropanamide
CID 71216092
N-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-3-heptyldodecanamide
CID 23380002
N-[4-(6-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]-2-methyl-3-phosphorosopropanamide
CID 71216122
7-chloro-6-methyl-2-propan-2-yl-5H-pyrazolo[1,5-b][1,2,4]triazole;2-(2,4-dimethylphenoxy)-N-methyloctanamide
CID 90732244
[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]methoxymethyl 4-methylpentanoate
CID 20600229
N-[3-[6-(1-bicyclo[2.2.2]octanyl)-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl]phenyl]decane-1-sulfonamide
CID 58764792
N-[3-(6-tert-butyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-5-[1-[4-(methanesulfonamido)phenoxy]tridecoxymethylamino]phenyl]-2-[4-(methanesulfonamido)phenoxy]tetradecanamide
CID 20731407
N-[3-(6-tert-butyl-7-chloro-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-2,3-dimethylbutan-2-yl]-2-[4-(butylsulfonylamino)phenoxy]tetradecanamide
CID 22950619
N-(2-hydroxyphenyl)dodecane-1-sulfonamide
CID 3509562
N-[2-[4-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)anilino]-2-oxoethyl]-N-methylhexadecanamide
CID 58819813
1-[5-(6-tert-butyl-7-chloro-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)-2-methylphenyl]-3-decylurea
CID 58819411

Frequently Asked Questions

What is the IUPAC name of 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The IUPAC name of 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide (CID 23547559) is 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide.
What is the SMILES notation for 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The canonical SMILES for 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is CCCCCCC(Oc1ccccc1NS(=O)(=O)CCCC)C(=O)Nc1ccc(-c2nc3c(Cl)c(C)[nH]n3n2)cc1.
What is the InChIKey of 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
The InChIKey is WQPAIUVVXPDQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O4S/c1-4-6-8-9-14-25(40-24-13-11-10-12-23(24)35-41(38,39)19-7-5-2)29(37)31-22-17-15-21(16-18-22)27-32-28-26(30)20(3)33-36(28)34-27/h10-13,15-18,25,33,35H,4-9,14,19H2,1-3H3,(H,31,37).
What are the key properties of 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide?
2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide has a molecular weight of 601.17 g/mol, XLogP of 6.58, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(butylsulfonylamino)phenoxy]-N-[4-(7-chloro-6-methyl-5H-pyrazolo[1,5-b][1,2,4]triazol-2-yl)phenyl]octanamide is sourced from PubChem (CID 23547559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).