2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

C21H27FN2O4S2 — CID 30220425

IUPAC2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S2/c1-3-28-20-11-9-19(10-12-20)24(30(2,26)27)15-21(25)23-13-4-14-29-16-17-5-7-18(22)8-6-17/h5-12H,3-4,13-16H2,1-2H3,(H,23,25)
InChIKeyLHLUQEDFCHJYPJ-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.43
Rot. Bonds12

About 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide

2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30220425) has the molecular formula C21H27FN2O4S2 and a molecular weight of 454.59 g/mol. Its IUPAC name is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
PubChem CID30220425
Molecular FormulaC21H27FN2O4S2
Molecular Weight454.59 g/mol
Exact Mass454.14
IUPAC Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCCSCc2ccc(F)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27FN2O4S2/c1-3-28-20-11-9-19(10-12-20)24(30(2,26)27)15-21(25)23-13-4-14-29-16-17-5-7-18(22)8-6-17/h5-12H,3-4,13-16H2,1-2H3,(H,23,25)
InChIKeyLHLUQEDFCHJYPJ-UHFFFAOYSA-N
XLogP3.43
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.43
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

2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 43898977
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-(4-fluorophenyl)propyl]acetamide
CID 30220393
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[3-[(3-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30249470
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30301137
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(2-fluoro-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30221731
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
N-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132731404
2-(4-ethoxy-N-methylsulfonylanilino)-N-(3-methoxypropyl)acetamide
CID 2260858
N-[3-(dimethylamino)propyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 2262311
N-(3-benzylsulfanylpropyl)-2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetamide
CID 43897203
N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 30221954

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide (CID 30220425) is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is CCOc1ccc(N(CC(=O)NCCCSCc2ccc(F)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is LHLUQEDFCHJYPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O4S2/c1-3-28-20-11-9-19(10-12-20)24(30(2,26)27)15-21(25)23-13-4-14-29-16-17-5-7-18(22)8-6-17/h5-12H,3-4,13-16H2,1-2H3,(H,23,25).
What are the key properties of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide?
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 454.59 g/mol, XLogP of 3.43, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30220425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).