N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide

C28H30Cl2N2O3S — CID 24971023

IUPACN'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
SMILESCCc1ccc(C(=O)N(N(SOc2ccc(Cl)cc2Cl)C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIInChI=1S/C28H30Cl2N2O3S/c1-7-20-8-10-21(11-9-20)26(33)31(28(4,5)6)32(27(34)22-15-18(2)14-19(3)16-22)36-35-25-13-12-23(29)17-24(25)30/h8-17H,7H2,1-6H3
InChIKeyJVXDWTXWFYLWAV-UHFFFAOYSA-N
MW545.53 g/mol
LogP8.11
Rot. Bonds6

About N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide

N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide (PubChem CID 24971023) has the molecular formula C28H30Cl2N2O3S and a molecular weight of 545.53 g/mol. Its IUPAC name is N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
PubChem CID24971023
Molecular FormulaC28H30Cl2N2O3S
Molecular Weight545.53 g/mol
Exact Mass544.14
IUPAC NameN'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
SMILESCCc1ccc(C(=O)N(N(SOc2ccc(Cl)cc2Cl)C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1
InChIInChI=1S/C28H30Cl2N2O3S/c1-7-20-8-10-21(11-9-20)26(33)31(28(4,5)6)32(27(34)22-15-18(2)14-19(3)16-22)36-35-25-13-12-23(29)17-24(25)30/h8-17H,7H2,1-6H3
InChIKeyJVXDWTXWFYLWAV-UHFFFAOYSA-N
XLogP8.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.53
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]acetate
CID 10646692
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 24971173
iodomethyl N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(4-ethylbenzoyl)amino]carbamate
CID 70212681
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]methyl 3,7-dichloroquinoline-8-carboxylate
CID 70215448
N'-benzoyl-N'-tert-butyl-4-chlorobenzohydrazide;N-tert-butyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide;furan
CID 89310943
N-tert-butyl-2,4-dichloro-N'-(4-ethylbenzoyl)benzohydrazide
CID 70428217
N'-tert-butyl-2,4-dichloro-N-methyl-N'-[4-(trifluoromethoxy)benzoyl]benzohydrazide
CID 19752817
N'-tert-butyl-N'-(4-chlorobenzoyl)-4-ethylbenzohydrazide;trihydrochloride
CID 70294476
butyl 3-[2-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(4-ethylbenzoyl)amino]-2-oxoacetyl]oxybenzoate
CID 11456184
2-(2,5-dichlorophenoxy)-1-(4-ethylphenyl)ethanone
CID 60623167
N'-tert-butyl-4-chloro-N'-(4-chlorobenzoyl)-N-methylbenzohydrazide
CID 19752746
N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CID 70240593

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide?
The IUPAC name of N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide (CID 24971023) is N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide.
What is the SMILES notation for N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide?
The canonical SMILES for N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide is CCc1ccc(C(=O)N(N(SOc2ccc(Cl)cc2Cl)C(=O)c2cc(C)cc(C)c2)C(C)(C)C)cc1.
What is the InChIKey of N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide?
The InChIKey is JVXDWTXWFYLWAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2N2O3S/c1-7-20-8-10-21(11-9-20)26(33)31(28(4,5)6)32(27(34)22-15-18(2)14-19(3)16-22)36-35-25-13-12-23(29)17-24(25)30/h8-17H,7H2,1-6H3.
What are the key properties of N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide?
N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide has a molecular weight of 545.53 g/mol, XLogP of 8.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide is sourced from PubChem (CID 24971023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).