2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide

C26H27N5O4S — CID 139838978

IUPAC2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
SMILESNNC(=O)Cc1cc(C2CCCCC2)c(O)c(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1
InChIInChI=1S/C26H27N5O4S/c27-28-25(32)15-17-13-21(18-7-3-1-4-8-18)26(33)24(14-17)31-29-22-12-11-20(16-23(22)30-31)36(34,35)19-9-5-2-6-10-19/h2,5-6,9-14,16,18,33H,1,3-4,7-8,15,27H2,(H,28,32)
InChIKeyJXIGVJSXKJSUDE-UHFFFAOYSA-N
MW505.60 g/mol
LogP3.54
Rot. Bonds6

About 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide

2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide (PubChem CID 139838978) has the molecular formula C26H27N5O4S and a molecular weight of 505.60 g/mol. Its IUPAC name is 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide.

Molecular Properties

Compound Name2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
PubChem CID139838978
Molecular FormulaC26H27N5O4S
Molecular Weight505.60 g/mol
Exact Mass505.18
IUPAC Name2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide
SMILESNNC(=O)Cc1cc(C2CCCCC2)c(O)c(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1
InChIInChI=1S/C26H27N5O4S/c27-28-25(32)15-17-13-21(18-7-3-1-4-8-18)26(33)24(14-17)31-29-22-12-11-20(16-23(22)30-31)36(34,35)19-9-5-2-6-10-19/h2,5-6,9-14,16,18,33H,1,3-4,7-8,15,27H2,(H,28,32)
InChIKeyJXIGVJSXKJSUDE-UHFFFAOYSA-N
XLogP3.54
TPSA140.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 53.54
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

2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]acetohydrazide
CID 139839180
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)benzohydrazide
CID 139838888
4-[5-(benzenesulfonyl)benzotriazol-2-yl]benzene-1,2,3-triol
CID 139838899
3-[5-(benzenesulfonyl)benzotriazol-2-yl]-4-hydroxy-5-(2-methylbutan-2-yl)benzoic acid
CID 139839177
2-(benzotriazol-2-yl)-4-butan-2-yl-6-cyclooctylphenol
CID 22758320
octyl 3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-octylphenyl]propanoate
CID 139930512
3-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-tert-butyl-4-hydroxycyclohexa-2,4-dien-1-yl]prop-2-enoic acid
CID 70139010
3-(3,5-dicyclohexyl-4-hydroxyphenyl)-N'-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)propanoyl]propanehydrazide
CID 154419209
6-(benzenesulfonyl)-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 59021826
2-tert-butyl-6-(5-tert-butylsulfonylbenzotriazol-2-yl)-4-methylphenol
CID 176607492
5-(benzenesulfonyl)-2-(1-ethylsulfonylpyrrolidin-3-yl)phenol
CID 74379712

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide?
The IUPAC name of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide (CID 139838978) is 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide.
What is the SMILES notation for 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide?
The canonical SMILES for 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide is NNC(=O)Cc1cc(C2CCCCC2)c(O)c(-n2nc3ccc(S(=O)(=O)c4ccccc4)cc3n2)c1.
What is the InChIKey of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide?
The InChIKey is JXIGVJSXKJSUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4S/c27-28-25(32)15-17-13-21(18-7-3-1-4-8-18)26(33)24(14-17)31-29-22-12-11-20(16-23(22)30-31)36(34,35)19-9-5-2-6-10-19/h2,5-6,9-14,16,18,33H,1,3-4,7-8,15,27H2,(H,28,32).
What are the key properties of 2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide?
2-[3-[5-(benzenesulfonyl)benzotriazol-2-yl]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide has a molecular weight of 505.60 g/mol, XLogP of 3.54, 6 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]-5-cyclohexyl-4-hydroxyphenyl]acetohydrazide is sourced from PubChem (CID 139838978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).