3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide

C27H29N3O7S — CID 4842709

IUPAC3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc(OCC)c1OCC
InChIInChI=1S/C27H29N3O7S/c1-5-35-22-15-19(16-23(36-6-2)25(22)37-7-3)27(32)29-28-26(31)18-10-13-24(21(14-18)30(33)34)38-20-11-8-17(4)9-12-20/h8-16H,5-7H2,1-4H3,(H,28,31)(H,29,32)
InChIKeySDLYCQOXMVXHQO-UHFFFAOYSA-N
MW539.61 g/mol
LogP5.33
Rot. Bonds11

About 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide

3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide (PubChem CID 4842709) has the molecular formula C27H29N3O7S and a molecular weight of 539.61 g/mol. Its IUPAC name is 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide.

Molecular Properties

Compound Name3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
PubChem CID4842709
Molecular FormulaC27H29N3O7S
Molecular Weight539.61 g/mol
Exact Mass539.17
IUPAC Name3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide
SMILESCCOc1cc(C(=O)NNC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc(OCC)c1OCC
InChIInChI=1S/C27H29N3O7S/c1-5-35-22-15-19(16-23(36-6-2)25(22)37-7-3)27(32)29-28-26(31)18-10-13-24(21(14-18)30(33)34)38-20-11-8-17(4)9-12-20/h8-16H,5-7H2,1-4H3,(H,28,31)(H,29,32)
InChIKeySDLYCQOXMVXHQO-UHFFFAOYSA-N
XLogP5.33
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 78783584
4-(4-methylphenyl)sulfanyl-3-nitrobenzoate
CID 6924354
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
3,4,5-triethoxy-N'-(4-propan-2-ylsulfanylbenzoyl)benzohydrazide
CID 55834203
N-(3-acetamidophenyl)-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26584159
N'-(4-ethoxybenzoyl)-4-methyl-3-nitrobenzohydrazide
CID 26187335
ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
4-(4-methylphenyl)sulfanyl-3-nitro-N-(1-pyridin-4-ylethyl)benzamide
CID 112761243
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide
CID 26722166
4-ethoxy-N-[1-(4-methylphenyl)propyl]-3-nitrobenzamide
CID 84999684
N-[(4-hydroxypyrrolidin-3-yl)methyl]-4-(4-methylphenyl)sulfanyl-3-nitrobenzamide;hydrochloride
CID 120946958
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide?
The IUPAC name of 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide (CID 4842709) is 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide.
What is the SMILES notation for 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide?
The canonical SMILES for 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide is CCOc1cc(C(=O)NNC(=O)c2ccc(Sc3ccc(C)cc3)c([N+](=O)[O-])c2)cc(OCC)c1OCC.
What is the InChIKey of 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide?
The InChIKey is SDLYCQOXMVXHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O7S/c1-5-35-22-15-19(16-23(36-6-2)25(22)37-7-3)27(32)29-28-26(31)18-10-13-24(21(14-18)30(33)34)38-20-11-8-17(4)9-12-20/h8-16H,5-7H2,1-4H3,(H,28,31)(H,29,32).
What are the key properties of 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide?
3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide has a molecular weight of 539.61 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-triethoxy-N'-[4-(4-methylphenyl)sulfanyl-3-nitrobenzoyl]benzohydrazide is sourced from PubChem (CID 4842709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).