2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide

C21H28N2O4S2 — CID 2176065

IUPAC2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S2/c1-4-27-20-11-9-19(10-12-20)23(29(3,25)26)15-21(24)22-13-14-28-16-18-8-6-5-7-17(18)2/h5-12H,4,13-16H2,1-3H3,(H,22,24)
InChIKeyLEDMXXRHWQCMOA-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.21
Rot. Bonds11

About 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide

2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide (PubChem CID 2176065) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
PubChem CID2176065
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O4S2/c1-4-27-20-11-9-19(10-12-20)23(29(3,25)26)15-21(24)22-13-14-28-16-18-8-6-5-7-17(18)2/h5-12H,4,13-16H2,1-3H3,(H,22,24)
InChIKeyLEDMXXRHWQCMOA-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.21
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-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 30248283
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]acetamide
CID 51343423
2-(N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031178
2-(2-bromo-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126033010
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-methylsulfonyl-4-propan-2-yloxyanilino)acetamide
CID 30263412
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 126416394
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126035767
N-[3-(2-chlorophenyl)propyl]-2-(4-ethoxy-N-methylsulfonylanilino)acetamide
CID 30220391
2-(4-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30220425
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126034408

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide (CID 2176065) is 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide is CCOc1ccc(N(CC(=O)NCCSCc2ccccc2C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
The InChIKey is LEDMXXRHWQCMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-4-27-20-11-9-19(10-12-20)23(29(3,25)26)15-21(24)22-13-14-28-16-18-8-6-5-7-17(18)2/h5-12H,4,13-16H2,1-3H3,(H,22,24).
What are the key properties of 2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide?
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide has a molecular weight of 436.60 g/mol, XLogP of 3.21, 11 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-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide is sourced from PubChem (CID 2176065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).