2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide

C25H27N5O4S — CID 139839180

IUPAC2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
SMILESCCC(C)(C)c1cc(CC(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C25H27N5O4S/c1-4-25(2,3)19-12-16(14-23(31)27-26)13-22(24(19)32)30-28-20-11-10-18(15-21(20)29-30)35(33,34)17-8-6-5-7-9-17/h5-13,15,32H,4,14,26H2,1-3H3,(H,27,31)
InChIKeyBVPJSKGQCMLMOS-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.18
Rot. Bonds7

About 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide

2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide (PubChem CID 139839180) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide.

Molecular Properties

Compound Name2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
PubChem CID139839180
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Name2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
SMILESCCC(C)(C)c1cc(CC(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O
InChIInChI=1S/C25H27N5O4S/c1-4-25(2,3)19-12-16(14-23(31)27-26)13-22(24(19)32)30-28-20-11-10-18(15-21(20)29-30)35(33,34)17-8-6-5-7-9-17/h5-13,15,32H,4,14,26H2,1-3H3,(H,27,31)
InChIKeyBVPJSKGQCMLMOS-UHFFFAOYSA-N
XLogP3.18
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzohydrazide
CID 139838888
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanehydrazide
CID 139839046
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
4-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]butanoic acid
CID 139839163
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
CID 139838978
2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]acetohydrazide
CID 139839139
4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
CID 139838899
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
2-[3-(benzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate;2-[3-(5-chlorobenzotriazol-2-yl)-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]ethyl 2-methylprop-2-enoate
CID 160900164
bis(2-(benzotriazol-2-yl)-4,6-bis(2-methylbutan-2-yl)phenol);zirconium
CID 87129662
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
4-[4-hydroxy-3-(2-methylbutan-2-yl)-5-(5-phenylsulfanylbenzotriazol-2-yl)phenyl]benzoic acid
CID 139838851

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide?
The IUPAC name of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide (CID 139839180) is 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide.
What is the SMILES notation for 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide?
The canonical SMILES for 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide is CCC(C)(C)c1cc(CC(=O)NN)cc(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1O.
What is the InChIKey of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide?
The InChIKey is BVPJSKGQCMLMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-4-25(2,3)19-12-16(14-23(31)27-26)13-22(24(19)32)30-28-20-11-10-18(15-21(20)29-30)35(33,34)17-8-6-5-7-9-17/h5-13,15,32H,4,14,26H2,1-3H3,(H,27,31).
What are the key properties of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide?
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide has a molecular weight of 493.59 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide is sourced from PubChem (CID 139839180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).