4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide

C33H55N7O6S — CID 21336022

IUPAC4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide
SMILESCCCCCCCCCCC(Oc1ccc(C(N)=O)cc1OS(=O)NCC(CC)c1nnc2cc(C(C)(C)C)[nH]n12)C(CCO)ON
InChIInChI=1S/C33H55N7O6S/c1-6-8-9-10-11-12-13-14-15-25(27(45-35)18-19-41)44-26-17-16-24(31(34)42)20-28(26)46-47(43)36-22-23(7-2)32-38-37-30-21-29(33(3,4)5)39-40(30)32/h16-17,20-21,23,25,27,36,39,41H,6-15,18-19,22,35H2,1-5H3,(H2,34,42)
InChIKeyCSNWSWWPDATNLR-UHFFFAOYSA-N
MW677.91 g/mol
LogP5.11
Rot. Bonds23

About 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide

4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide (PubChem CID 21336022) has the molecular formula C33H55N7O6S and a molecular weight of 677.91 g/mol. Its IUPAC name is 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide.

Molecular Properties

Compound Name4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide
PubChem CID21336022
Molecular FormulaC33H55N7O6S
Molecular Weight677.91 g/mol
Exact Mass677.39
IUPAC Name4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide
SMILESCCCCCCCCCCC(Oc1ccc(C(N)=O)cc1OS(=O)NCC(CC)c1nnc2cc(C(C)(C)C)[nH]n12)C(CCO)ON
InChIInChI=1S/C33H55N7O6S/c1-6-8-9-10-11-12-13-14-15-25(27(45-35)18-19-41)44-26-17-16-24(31(34)42)20-28(26)46-47(43)36-22-23(7-2)32-38-37-30-21-29(33(3,4)5)39-40(30)32/h16-17,20-21,23,25,27,36,39,41H,6-15,18-19,22,35H2,1-5H3,(H2,34,42)
InChIKeyCSNWSWWPDATNLR-UHFFFAOYSA-N
XLogP5.11
TPSA192.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.91
LogP ≤ 55.11
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propylsulfinamoyloxy]-4-methylphenoxy]pentanamide
CID 18731226
4-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)propan-2-ylsulfinamoyloxy]-4-methylphenoxy]decanoic acid
CID 18731227
4-[2-[2-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoylamino]butanoic acid
CID 23558562
2-[2-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)cyclohexyl]sulfinamoyloxy-4-(2,4,4-trimethylpentan-2-yl)phenoxy]dodecanoic acid
CID 21335981
6-tert-butyl-7-chloro-3-[1-[[2-methyl-5-[(4-methylphenoxy)sulfinylamino]phenoxy]sulfinylamino]propyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[5-[(2,5-dichlorophenoxy)sulfinylamino]-2-methylphenoxy]sulfinylamino]ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole;6-tert-butyl-3-[1-[[2-methyl-5-[(2,4,5-trichlorophenoxy)sulfinylamino]phenoxy]sulfinylamino]propan-2-yl]-5H-pyrazolo[5,1-c][1,2,4]triazole;octyl 4-[3-[1-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)ethylsulfinamoyloxy]-4-methylphenyl]sulfinamoyloxybenzoate
CID 91543899
6-tert-butyl-3-[1-(sulfinoamino)ethyl]-5H-pyrazolo[5,1-c][1,2,4]triazole
CID 71162910
N-[3-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)-5-(hexadecylsulfonylamino)phenyl]hexadecane-1-sulfonamide
CID 54259224
4-amino-3-octan-2-yloxybenzamide
CID 63356712
3-chloro-4-dodecoxybenzamide
CID 172740881
3-butoxy-4-(difluoromethoxy)benzamide
CID 90005400
3-amino-4-hexoxybenzamide
CID 43448578
3-amino-4-octoxybenzamide
CID 43448577

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide?
The IUPAC name of 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide (CID 21336022) is 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide.
What is the SMILES notation for 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide?
The canonical SMILES for 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide is CCCCCCCCCCC(Oc1ccc(C(N)=O)cc1OS(=O)NCC(CC)c1nnc2cc(C(C)(C)C)[nH]n12)C(CCO)ON.
What is the InChIKey of 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide?
The InChIKey is CSNWSWWPDATNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N7O6S/c1-6-8-9-10-11-12-13-14-15-25(27(45-35)18-19-41)44-26-17-16-24(31(34)42)20-28(26)46-47(43)36-22-23(7-2)32-38-37-30-21-29(33(3,4)5)39-40(30)32/h16-17,20-21,23,25,27,36,39,41H,6-15,18-19,22,35H2,1-5H3,(H2,34,42).
What are the key properties of 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide?
4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide has a molecular weight of 677.91 g/mol, XLogP of 5.11, 23 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminooxy-1-hydroxytetradecan-4-yl)oxy-3-[2-(6-tert-butyl-5H-pyrazolo[5,1-c][1,2,4]triazol-3-yl)butylsulfinamoyloxy]benzamide is sourced from PubChem (CID 21336022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).