2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

C21H28N2O4S2 — CID 30220090

IUPAC2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCOc1cccc(N(CC(=O)NCCCSCc2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S2/c1-17-8-4-5-9-18(17)16-28-13-7-12-22-21(24)15-23(29(3,25)26)19-10-6-11-20(14-19)27-2/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,22,24)
InChIKeyPCCFNRGSRBAZKS-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.21
Rot. Bonds11

About 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide

2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30220090) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30220090
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCOc1cccc(N(CC(=O)NCCCSCc2ccccc2C)S(C)(=O)=O)c1
InChIInChI=1S/C21H28N2O4S2/c1-17-8-4-5-9-18(17)16-28-13-7-12-22-21(24)15-23(29(3,25)26)19-10-6-11-20(14-19)27-2/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,22,24)
InChIKeyPCCFNRGSRBAZKS-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

2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
2-(3-methyl-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 126031898
2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30248651
2-(3-methoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]propanamide
CID 132670959
N-[3-[(2-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetamide
CID 30248283
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30174835
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30301137
N-[2-(2-fluorophenyl)ethyl]-2-(3-methoxy-N-methylsulfonylanilino)acetamide
CID 113155162
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(2-fluorophenyl)methylsulfanyl]propyl]acetamide
CID 30219675
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-(4-methoxyphenyl)propyl]acetamide
CID 30220067
2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2176065
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[2-[(2-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 17052640

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30220090) is 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is COc1cccc(N(CC(=O)NCCCSCc2ccccc2C)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is PCCFNRGSRBAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-17-8-4-5-9-18(17)16-28-13-7-12-22-21(24)15-23(29(3,25)26)19-10-6-11-20(14-19)27-2/h4-6,8-11,14H,7,12-13,15-16H2,1-3H3,(H,22,24).
What are the key properties of 2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]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-(3-methoxy-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30220090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).