2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide

C19H26N2O6S2 — CID 30221102

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSCc2ccco2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H26N2O6S2/c1-25-17-8-7-15(12-18(17)26-2)21(29(3,23)24)13-19(22)20-9-5-11-28-14-16-6-4-10-27-16/h4,6-8,10,12H,5,9,11,13-14H2,1-3H3,(H,20,22)
InChIKeyDHGVVXJRQFKIHI-UHFFFAOYSA-N
MW442.56 g/mol
LogP2.50
Rot. Bonds12

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide (PubChem CID 30221102) has the molecular formula C19H26N2O6S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
PubChem CID30221102
Molecular FormulaC19H26N2O6S2
Molecular Weight442.56 g/mol
Exact Mass442.12
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
SMILESCOc1ccc(N(CC(=O)NCCCSCc2ccco2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C19H26N2O6S2/c1-25-17-8-7-15(12-18(17)26-2)21(29(3,23)24)13-19(22)20-9-5-11-28-14-16-6-4-10-27-16/h4,6-8,10,12H,5,9,11,13-14H2,1-3H3,(H,20,22)
InChIKeyDHGVVXJRQFKIHI-UHFFFAOYSA-N
XLogP2.50
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 30217869
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30245927
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30216270
2-[N-(benzenesulfonyl)-3-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30202137
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
CID 126172296
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30176489
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(N-methylsulfonyl-2-phenoxyanilino)acetamide
CID 30278307
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30212767
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30222838
2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide
CID 30206008
N-[3-(furan-2-ylmethylsulfanyl)propyl]-2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 30243157
N-[3-(4-chlorophenyl)sulfanylpropyl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 30221096

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide (CID 30221102) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide is COc1ccc(N(CC(=O)NCCCSCc2ccco2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
The InChIKey is DHGVVXJRQFKIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O6S2/c1-25-17-8-7-15(12-18(17)26-2)21(29(3,23)24)13-19(22)20-9-5-11-28-14-16-6-4-10-27-16/h4,6-8,10,12H,5,9,11,13-14H2,1-3H3,(H,20,22).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide has a molecular weight of 442.56 g/mol, XLogP of 2.50, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[3-(furan-2-ylmethylsulfanyl)propyl]acetamide is sourced from PubChem (CID 30221102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).