tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate

C22H26ClN3O6S — CID 56985882

IUPACtert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate
SMILESCOc1cc(OCC(=O)OC(C)(C)C)c(Cl)cc1N(S)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-13(27)24-14-6-8-15(9-7-14)25-21(29)26(33)17-10-16(23)18(11-19(17)30-5)31-12-20(28)32-22(2,3)4/h6-11,33H,12H2,1-5H3,(H,24,27)(H,25,29)
InChIKeyXXOQXZBCZOHWJM-UHFFFAOYSA-N
MW495.99 g/mol
LogP4.91
Rot. Bonds7

About tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate

tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate (PubChem CID 56985882) has the molecular formula C22H26ClN3O6S and a molecular weight of 495.99 g/mol. Its IUPAC name is tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate
PubChem CID56985882
Molecular FormulaC22H26ClN3O6S
Molecular Weight495.99 g/mol
Exact Mass495.12
IUPAC Nametert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate
SMILESCOc1cc(OCC(=O)OC(C)(C)C)c(Cl)cc1N(S)C(=O)Nc1ccc(NC(C)=O)cc1
InChIInChI=1S/C22H26ClN3O6S/c1-13(27)24-14-6-8-15(9-7-14)25-21(29)26(33)17-10-16(23)18(11-19(17)30-5)31-12-20(28)32-22(2,3)4/h6-11,33H,12H2,1-5H3,(H,24,27)(H,25,29)
InChIKeyXXOQXZBCZOHWJM-UHFFFAOYSA-N
XLogP4.91
TPSA106.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.99
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-3-(trifluoromethyl)phenyl]acetamide
CID 57160358
N-[4-[[3-chloro-4-(2-hydroxyethoxy)phenyl]carbamoyl-sulfanylamino]phenyl]acetamide
CID 57074482
3-[(3,4-dichlorophenyl)carbamoyl-sulfanylamino]-4-methoxy-N-phenylbenzamide
CID 56984585
N-(4-acetamidophenyl)-2-(2-chloro-5-methylphenoxy)acetamide
CID 7731856
N-[4-[(3-chloro-4-methoxy-5-methylphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 56994150
N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]-2-hydroxyphenyl]acetamide
CID 57164250
tert-butyl 2-(4-amino-2-methoxyphenoxy)acetate
CID 58858064
tert-butyl N-[4-(3-chloro-4-methoxyanilino)phenyl]carbamate
CID 112987219
N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)acetamide
CID 1039828
3-[3-chloro-4-(2-methylbut-3-yn-2-yloxymethoxy)phenyl]-1-methoxy-1-methylurea
CID 88820793
N-[4-[(5-fluoro-2,4-dimethoxyphenyl)carbamoyl-sulfanylamino]phenyl]acetamide
CID 57222382
N-[4-[(4-chloro-2,5-dimethoxyphenyl)-methylsulfamoyl]phenyl]acetamide
CID 100501676

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate (CID 56985882) is tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate is COc1cc(OCC(=O)OC(C)(C)C)c(Cl)cc1N(S)C(=O)Nc1ccc(NC(C)=O)cc1.
What is the InChIKey of tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate?
The InChIKey is XXOQXZBCZOHWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6S/c1-13(27)24-14-6-8-15(9-7-14)25-21(29)26(33)17-10-16(23)18(11-19(17)30-5)31-12-20(28)32-22(2,3)4/h6-11,33H,12H2,1-5H3,(H,24,27)(H,25,29).
What are the key properties of tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate?
tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate has a molecular weight of 495.99 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(4-acetamidophenyl)carbamoyl-sulfanylamino]-2-chloro-5-methoxyphenoxy]acetate is sourced from PubChem (CID 56985882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).