N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide

C26H35N3O5S — CID 5061519

IUPACN'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCC(C)(C)c1cc(CCCSCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H35N3O5S/c1-25(2,3)20-14-17(15-21(23(20)31)26(4,5)6)8-7-13-35-16-22(30)27-28-24(32)18-9-11-19(12-10-18)29(33)34/h9-12,14-15,31H,7-8,13,16H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyHNDAVKOCRVKRKF-UHFFFAOYSA-N
MW501.65 g/mol
LogP5.02
Rot. Bonds8

About N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide

N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide (PubChem CID 5061519) has the molecular formula C26H35N3O5S and a molecular weight of 501.65 g/mol. Its IUPAC name is N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide
PubChem CID5061519
Molecular FormulaC26H35N3O5S
Molecular Weight501.65 g/mol
Exact Mass501.23
IUPAC NameN'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide
SMILESCC(C)(C)c1cc(CCCSCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O
InChIInChI=1S/C26H35N3O5S/c1-25(2,3)20-14-17(15-21(23(20)31)26(4,5)6)8-7-13-35-16-22(30)27-28-24(32)18-9-11-19(12-10-18)29(33)34/h9-12,14-15,31H,7-8,13,16H2,1-6H3,(H,27,30)(H,28,32)
InChIKeyHNDAVKOCRVKRKF-UHFFFAOYSA-N
XLogP5.02
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetate
CID 88815788
N'-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 27994605
methyl 3-[2-(4-nitrobenzoyl)hydrazinyl]-3-oxopropanoate
CID 22911679
2,6-ditert-butyl-4-(3-ethylsulfanylpropyl)phenol
CID 12006674
N'-[2-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]acetyl]-4-nitrobenzohydrazide
CID 9401570
N'-(2,2-dimethylpropanoyl)-4-nitrobenzohydrazide
CID 4927498
4-nitro-N'-[(3S)-4,4,4-trifluoro-3-hydroxy-3-methylbutanoyl]benzohydrazide
CID 8869434
3-bromo-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 3401535
4-chloro-N'-[2-(4-nitrophenyl)sulfanylacetyl]benzohydrazide
CID 4832063
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
2-(3,5-ditert-butyl-4-hydroxyphenoxy)-N-[2-(4-nitrophenyl)ethyl]acetamide
CID 18765723
tert-butyl N-[2-[2-(4-nitrobenzoyl)hydrazinyl]-2-oxoethyl]carbamate
CID 118158794

Frequently Asked Questions

What is the IUPAC name of N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The IUPAC name of N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide (CID 5061519) is N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide is CC(C)(C)c1cc(CCCSCC(=O)NNC(=O)c2ccc([N+](=O)[O-])cc2)cc(C(C)(C)C)c1O.
What is the InChIKey of N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide?
The InChIKey is HNDAVKOCRVKRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O5S/c1-25(2,3)20-14-17(15-21(23(20)31)26(4,5)6)8-7-13-35-16-22(30)27-28-24(32)18-9-11-19(12-10-18)29(33)34/h9-12,14-15,31H,7-8,13,16H2,1-6H3,(H,27,30)(H,28,32).
What are the key properties of N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide?
N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide has a molecular weight of 501.65 g/mol, XLogP of 5.02, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[3-(3,5-ditert-butyl-4-hydroxyphenyl)propylsulfanyl]acetyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 5061519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).