N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide

C19H22ClFN2O4S2 — CID 126035068

IUPACN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C19H22ClFN2O4S2/c1-27-15-6-3-5-14(11-15)23(29(2,25)26)12-19(24)22-9-10-28-13-16-17(20)7-4-8-18(16)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyOUTIFQCULLPZGH-UHFFFAOYSA-N
MW460.98 g/mol
LogP3.30
Rot. Bonds10

About N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 126035068) has the molecular formula C19H22ClFN2O4S2 and a molecular weight of 460.98 g/mol. Its IUPAC name is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID126035068
Molecular FormulaC19H22ClFN2O4S2
Molecular Weight460.98 g/mol
Exact Mass460.07
IUPAC NameN-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1cccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1
InChIInChI=1S/C19H22ClFN2O4S2/c1-27-15-6-3-5-14(11-15)23(29(2,25)26)12-19(24)22-9-10-28-13-16-17(20)7-4-8-18(16)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24)
InChIKeyOUTIFQCULLPZGH-UHFFFAOYSA-N
XLogP3.30
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.98
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100671561
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100707968
N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 126033516
N-[2-(2-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 113155162
N-[2-[(3,4-dichlorophenyl)methylsulfanyl]ethyl]-2-(3-ethoxy-N-methylsulfonylanilino)acetamide
CID 30266562
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 30398881
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 126035121
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2,6-dichlorophenyl)methylsulfanyl]ethyl]acetamide
CID 126031675
N-(2,6-difluorophenyl)-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 21372888
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]acetamide
CID 126035184
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetamide
CID 3624288

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide (CID 126035068) is N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide is COc1cccc(N(CC(=O)NCCSCc2c(F)cccc2Cl)S(C)(=O)=O)c1.
What is the InChIKey of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is OUTIFQCULLPZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN2O4S2/c1-27-15-6-3-5-14(11-15)23(29(2,25)26)12-19(24)22-9-10-28-13-16-17(20)7-4-8-18(16)21/h3-8,11H,9-10,12-13H2,1-2H3,(H,22,24).
What are the key properties of N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide?
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 460.98 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 126035068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).