2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

C25H38N8O6S — CID 149054010

IUPAC2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCCCCc1cn(CCOCCn2cc(CN(C(C(=O)NO)C(C)C)S(=O)(=O)c3ccc(OC)cc3)nn2)nn1
InChIInChI=1S/C25H38N8O6S/c1-5-6-7-20-16-31(29-26-20)12-14-39-15-13-32-17-21(27-30-32)18-33(24(19(2)3)25(34)28-35)40(36,37)23-10-8-22(38-4)9-11-23/h8-11,16-17,19,24,35H,5-7,12-15,18H2,1-4H3,(H,28,34)
InChIKeyQKJIBXYENPPJAW-UHFFFAOYSA-N
MW578.70 g/mol
LogP1.66
Rot. Bonds17

About 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 149054010) has the molecular formula C25H38N8O6S and a molecular weight of 578.70 g/mol. Its IUPAC name is 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID149054010
Molecular FormulaC25H38N8O6S
Molecular Weight578.70 g/mol
Exact Mass578.26
IUPAC Name2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCCCCc1cn(CCOCCn2cc(CN(C(C(=O)NO)C(C)C)S(=O)(=O)c3ccc(OC)cc3)nn2)nn1
InChIInChI=1S/C25H38N8O6S/c1-5-6-7-20-16-31(29-26-20)12-14-39-15-13-32-17-21(27-30-32)18-33(24(19(2)3)25(34)28-35)40(36,37)23-10-8-22(38-4)9-11-23/h8-11,16-17,19,24,35H,5-7,12-15,18H2,1-4H3,(H,28,34)
InChIKeyQKJIBXYENPPJAW-UHFFFAOYSA-N
XLogP1.66
TPSA166.59 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.70
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[1-(2-fluoroethyl)triazol-4-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide
CID 102341132
2-[[1-[1-fluoro-2,3-dihydroxy-4-(hydroxymethyl)-6-oxabicyclo[3.2.0]heptan-7-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 123485026
(2R)-2-[2-aminoethyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 144510795
3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 22612442
(2R)-2-[[4-(2-fluoroethoxy)phenyl]sulfonyl-[2-[4-[[(4-fluorophenyl)sulfonylamino]methyl]triazol-1-yl]ethyl]amino]-N-hydroxy-3-methylbutanamide
CID 73293196
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylbutanamide;hydrochloride
CID 22907040
3-ethyl-2-[5-[3-[6-[[(5S)-5-[[2-[4-(3-fluoropropyl)triazol-1-yl]acetyl]amino]-6-[2-[2-[2-[2-[4-[[[(2R)-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethylamino]-6-oxohexyl]amino]-6-oxohexyl]-1,1-dimethyl-8-sulfobenzo[e]indol-3-ium-2-yl]penta-2,4-dienylidene]-1,1-dimethylbenzo[e]indole-6-sulfonic acid
CID 159920681
N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(pyridin-2-ylmethyl)amino]-4-methylpentanamide
CID 22907097
4-[3-[[1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-(4-methoxyphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylic acid
CID 57290520
(2R)-N-hydroxy-2-[(4-methoxyphenyl)sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]-3-methylbutanamide;hydrochloride
CID 174427091
2-methyl-N-[2-[1-[2-[2-(2-propoxyethoxy)ethoxy]ethyl]triazol-4-yl]ethyl]propanamide
CID 157240697
2-[benzyl-[4-(2-fluoroethoxy)phenyl]sulfonylamino]-N-hydroxy-3-methylbutanamide
CID 74080477

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 149054010) is 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is CCCCc1cn(CCOCCn2cc(CN(C(C(=O)NO)C(C)C)S(=O)(=O)c3ccc(OC)cc3)nn2)nn1.
What is the InChIKey of 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is QKJIBXYENPPJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N8O6S/c1-5-6-7-20-16-31(29-26-20)12-14-39-15-13-32-17-21(27-30-32)18-33(24(19(2)3)25(34)28-35)40(36,37)23-10-8-22(38-4)9-11-23/h8-11,16-17,19,24,35H,5-7,12-15,18H2,1-4H3,(H,28,34).
What are the key properties of 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 578.70 g/mol, XLogP of 1.66, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[2-(4-butyltriazol-1-yl)ethoxy]ethyl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 149054010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).