N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide

C26H23ClFN2O2S+ — CID 123511822

IUPACN-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc([N+]3=C(C)C=C3)c(Oc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C26H22ClFN2O2S/c1-3-33-21-8-4-18(5-9-21)14-26(31)29-19-6-11-24(30-13-12-17(30)2)25(15-19)32-20-7-10-23(28)22(27)16-20/h4-13,15-16H,3,14H2,1-2H3/p+1
InChIKeyFJJQHGHRAGPDRJ-UHFFFAOYSA-O
MW482.00 g/mol
LogP7.20
Rot. Bonds8

About N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide

N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide (PubChem CID 123511822) has the molecular formula C26H23ClFN2O2S+ and a molecular weight of 482.00 g/mol. Its IUPAC name is N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
PubChem CID123511822
Molecular FormulaC26H23ClFN2O2S+
Molecular Weight482.00 g/mol
Exact Mass481.11
IUPAC NameN-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
SMILESCCSc1ccc(CC(=O)Nc2ccc([N+]3=C(C)C=C3)c(Oc3ccc(F)c(Cl)c3)c2)cc1
InChIInChI=1S/C26H22ClFN2O2S/c1-3-33-21-8-4-18(5-9-21)14-26(31)29-19-6-11-24(30-13-12-17(30)2)25(15-19)32-20-7-10-23(28)22(27)16-20/h4-13,15-16H,3,14H2,1-2H3/p+1
InChIKeyFJJQHGHRAGPDRJ-UHFFFAOYSA-O
XLogP7.20
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(3-chlorophenoxy)-4-(3,4-difluorophenyl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123750729
2-(4-ethylsulfanylphenyl)-N-[4-(3-fluorophenyl)-3-phenoxyphenyl]acetamide
CID 123858744
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]-3-fluorophenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196889
N-(4-ethyl-3-fluorophenyl)-2-(4-ethylsulfanylphenyl)acetamide
CID 123212321
N-[4-[2-(2,4-dichlorophenyl)propan-2-yloxy]phenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 123763842
2-(4-ethylsulfanylphenyl)-N-[3-(3-fluorophenoxy)-4-(2-fluoro-4-pyridinyl)phenyl]acetamide
CID 123900194
N-[4-[4-(2,4-dichlorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 145196894
2-(4-ethylsulfanylphenyl)-N-[4-(6-fluoro-3-pyridinyl)-3-[3-(trifluoromethoxy)phenoxy]phenyl]acetamide
CID 123638254
N-[4-[4-(3,4-difluorophenyl)oxan-4-yl]oxyphenyl]-2-(4-ethylsulfanylphenyl)acetamide
CID 144946627
N-[3-(3-fluorophenoxy)-4-(3-fluorophenyl)phenyl]-2-(4-methylsulfanylphenyl)acetamide
CID 123822037
2-(4-chlorophenyl)-N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]acetamide
CID 22783162
N-(3-chloro-4-fluorophenyl)-2-phenylacetamide
CID 871803

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The IUPAC name of N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide (CID 123511822) is N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide.
What is the SMILES notation for N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The canonical SMILES for N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide is CCSc1ccc(CC(=O)Nc2ccc([N+]3=C(C)C=C3)c(Oc3ccc(F)c(Cl)c3)c2)cc1.
What is the InChIKey of N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
The InChIKey is FJJQHGHRAGPDRJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22ClFN2O2S/c1-3-33-21-8-4-18(5-9-21)14-26(31)29-19-6-11-24(30-13-12-17(30)2)25(15-19)32-20-7-10-23(28)22(27)16-20/h4-13,15-16H,3,14H2,1-2H3/p+1.
What are the key properties of N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide?
N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide has a molecular weight of 482.00 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-chloro-4-fluorophenoxy)-4-(2-methylazet-1-ium-1-yl)phenyl]-2-(4-ethylsulfanylphenyl)acetamide is sourced from PubChem (CID 123511822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).