N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide

C22H21N3O2S — CID 145063825

IUPACN-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc(CCOS)cc3)cc2)cc1
InChIInChI=1S/C22H21N3O2S/c1-16(26)23-20-10-4-18(5-11-20)19-6-12-22(13-7-19)25-24-21-8-2-17(3-9-21)14-15-27-28/h2-13,28H,14-15H2,1H3,(H,23,26)/b25-24+
InChIKeyIJTDBVOUXGKGGE-OCOZRVBESA-N
MW391.50 g/mol
LogP6.13
Rot. Bonds7

About N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide

N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide (PubChem CID 145063825) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide
PubChem CID145063825
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC NameN-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc(CCOS)cc3)cc2)cc1
InChIInChI=1S/C22H21N3O2S/c1-16(26)23-20-10-4-18(5-11-20)19-6-12-22(13-7-19)25-24-21-8-2-17(3-9-21)14-15-27-28/h2-13,28H,14-15H2,1H3,(H,23,26)/b25-24+
InChIKeyIJTDBVOUXGKGGE-OCOZRVBESA-N
XLogP6.13
TPSA63.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-[(4-hydroxyphenyl)diazenyl]phenyl]phenyl]acetamide
CID 137186099
N-[4-(4-phenyldiazenylphenyl)phenyl]acetamide
CID 2749691
N-[4-[2-(4-methylphenyl)ethoxy]phenyl]acetamide
CID 13017655
N-[4-(2-hydroxyethyl)phenyl]acetamide
CID 3295905
4-acetamido-N-[4-[(4-acetamidophenyl)diazenyl]phenyl]benzamide
CID 130360401
N-[4-[[4-[(4-hexoxyphenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126491954
N-[4-[[4-[(4-cyanophenyl)diazenyl]phenyl]diazenyl]phenyl]acetamide
CID 126494635
N-(4-phenylphenyl)acetamide
CID 19998
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
N-[4-(trimethylsilylmethyl)phenyl]acetamide
CID 12065655
N-[4-[3-(methoxyamino)propyl]phenyl]acetamide
CID 86619588
N-[4-(4-fluorophenyl)phenyl]acetamide
CID 9812

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide?
The IUPAC name of N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide (CID 145063825) is N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide is CC(=O)Nc1ccc(-c2ccc(/N=N/c3ccc(CCOS)cc3)cc2)cc1.
What is the InChIKey of N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide?
The InChIKey is IJTDBVOUXGKGGE-OCOZRVBESA-N. The full InChI is InChI=1S/C22H21N3O2S/c1-16(26)23-20-10-4-18(5-11-20)19-6-12-22(13-7-19)25-24-21-8-2-17(3-9-21)14-15-27-28/h2-13,28H,14-15H2,1H3,(H,23,26)/b25-24+.
What are the key properties of N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide?
N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide has a molecular weight of 391.50 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-(2-sulfanyloxyethyl)phenyl]diazenyl]phenyl]phenyl]acetamide is sourced from PubChem (CID 145063825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).