N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide

C28H31ClN2O4S — CID 24971173

IUPACN-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)N(N(SOc2ccc(Cl)cc2)C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C28H31ClN2O4S/c1-18-15-19(2)17-21(16-18)26(32)31(36-35-23-13-11-22(29)12-14-23)30(28(4,5)6)27(33)24-9-8-10-25(34-7)20(24)3/h8-17H,1-7H3
InChIKeyYJKFIGTUSRLLQJ-UHFFFAOYSA-N
MW527.09 g/mol
LogP7.21
Rot. Bonds6

About N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide

N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide (PubChem CID 24971173) has the molecular formula C28H31ClN2O4S and a molecular weight of 527.09 g/mol. Its IUPAC name is N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
PubChem CID24971173
Molecular FormulaC28H31ClN2O4S
Molecular Weight527.09 g/mol
Exact Mass526.17
IUPAC NameN-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
SMILESCOc1cccc(C(=O)N(N(SOc2ccc(Cl)cc2)C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIInChI=1S/C28H31ClN2O4S/c1-18-15-19(2)17-21(16-18)26(32)31(36-35-23-13-11-22(29)12-14-23)30(28(4,5)6)27(33)24-9-8-10-25(34-7)20(24)3/h8-17H,1-7H3
InChIKeyYJKFIGTUSRLLQJ-UHFFFAOYSA-N
XLogP7.21
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[chloro-(4-methylphenyl)methyl] N-tert-butyl-N-[(3,5-dimethylbenzoyl)-(3-methoxy-2-methylbenzoyl)amino]carbamate
CID 70214688
N'-tert-butyl-N-(2,4-dichlorophenoxy)sulfanyl-N'-(4-ethylbenzoyl)-3,5-dimethylbenzohydrazide
CID 24971023
[[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-(4-methylphenyl)methyl] acetate
CID 12033239
N'-(3,5-dimethylbenzoyl)-3-methoxy-N',2-dimethylbenzohydrazide
CID 11771754
N-[1-(3,5-dimethylphenyl)-2-methyl-1-oxopropan-2-yl]-3-methoxy-2-methylbenzamide
CID 10065805
[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxymethyl 2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70169817
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dimethoxybenzohydrazide
CID 101134353
N'-(3,5-dimethylbenzoyl)-N-(2,2-dimethylpentan-3-yl)-3-methoxy-2-methylbenzohydrazide
CID 174925580
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide;methyl N-(methylcarbamoyloxy)ethanimidothioate
CID 174882016
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-N-methoxysulfanyl-2,7-dimethyl-2,3-dihydro-1-benzofuran-6-carbohydrazide
CID 24741711
[1-[[tert-butyl-(3,5-dimethylbenzoyl)amino]-(3-methoxy-2-methylbenzoyl)carbamoyl]oxy-2-oxo-2-phenylmethoxyethyl] 2,2-dimethylpropanoate
CID 70216023
N'-[(Z)-1-cyano-3,3-dimethylbut-1-en-2-yl]-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
CID 59016614

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
The IUPAC name of N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide (CID 24971173) is N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide.
What is the SMILES notation for N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
The canonical SMILES for N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide is COc1cccc(C(=O)N(N(SOc2ccc(Cl)cc2)C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
The InChIKey is YJKFIGTUSRLLQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN2O4S/c1-18-15-19(2)17-21(16-18)26(32)31(36-35-23-13-11-22(29)12-14-23)30(28(4,5)6)27(33)24-9-8-10-25(34-7)20(24)3/h8-17H,1-7H3.
What are the key properties of N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide?
N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide has a molecular weight of 527.09 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-(4-chlorophenoxy)sulfanyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide is sourced from PubChem (CID 24971173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).