2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide

C21H28N2O4S2 — CID 132670959

IUPAC2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCOc1cccc(N(C(C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S2/c1-16-8-5-6-9-18(16)15-28-13-12-22-21(24)17(2)23(29(4,25)26)19-10-7-11-20(14-19)27-3/h5-11,14,17H,12-13,15H2,1-4H3,(H,22,24)
InChIKeyPTHJZEDSSJLJLD-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.21
Rot. Bonds10

About 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide

2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide (PubChem CID 132670959) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide.

Molecular Properties

Compound Name2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
PubChem CID132670959
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
SMILESCOc1cccc(N(C(C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S2/c1-16-8-5-6-9-18(16)15-28-13-12-22-21(24)17(2)23(29(4,25)26)19-10-7-11-20(14-19)27-3/h5-11,14,17H,12-13,15H2,1-4H3,(H,22,24)
InChIKeyPTHJZEDSSJLJLD-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
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-[2-[(2-fluorophenyl)methylsulfanyl]ethyl]-2-(3-methoxy-N-methylsulfonylanilino)propanamide
CID 132672079
(2R)-2-(4-fluoro-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 8991446
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30220090
N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132672238
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 95118543
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-(pyridin-2-ylmethyl)propanamide
CID 95118542
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-(2-naphthalen-2-yloxyethyl)propanamide
CID 125079417
N-[2-(3-methoxyphenoxy)ethyl]-2-(N-methylsulfonylanilino)propanamide
CID 133185268
2-(3-methoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218876
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(2-propoxyphenyl)propyl]propanamide
CID 132674456
N-[3-(3-methoxyphenyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 132662384
(2R)-N-[2-[(3-chlorophenyl)methylsulfanyl]ethyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 2283435

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
The IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide (CID 132670959) is 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide.
What is the SMILES notation for 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
The canonical SMILES for 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide is COc1cccc(N(C(C)C(=O)NCCSCc2ccccc2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
The InChIKey is PTHJZEDSSJLJLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16-8-5-6-9-18(16)15-28-13-12-22-21(24)17(2)23(29(4,25)26)19-10-7-11-20(14-19)27-3/h5-11,14,17H,12-13,15H2,1-4H3,(H,22,24).
What are the key properties of 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide?
2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide has a molecular weight of 436.60 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide is sourced from PubChem (CID 132670959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).