2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

C22H24N2O5S2 — CID 3147872

IUPAC2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24N2O5S2/c1-28-21-12-6-5-11-20(21)24(31(26,27)19-9-3-2-4-10-19)16-22(25)23-13-15-30-17-18-8-7-14-29-18/h2-12,14H,13,15-17H2,1H3,(H,23,25)
InChIKeyRAAJLJIBAKJBRG-UHFFFAOYSA-N
MW460.58 g/mol
LogP3.53
Rot. Bonds11

About 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (PubChem CID 3147872) has the molecular formula C22H24N2O5S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
PubChem CID3147872
Molecular FormulaC22H24N2O5S2
Molecular Weight460.58 g/mol
Exact Mass460.11
IUPAC Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide
SMILESCOc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H24N2O5S2/c1-28-21-12-6-5-11-20(21)24(31(26,27)19-9-3-2-4-10-19)16-22(25)23-13-15-30-17-18-8-7-14-29-18/h2-12,14H,13,15-17H2,1H3,(H,23,25)
InChIKeyRAAJLJIBAKJBRG-UHFFFAOYSA-N
XLogP3.53
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide (CID 3147872) is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is COc1ccccc1N(CC(=O)NCCSCc1ccco1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
The InChIKey is RAAJLJIBAKJBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S2/c1-28-21-12-6-5-11-20(21)24(31(26,27)19-9-3-2-4-10-19)16-22(25)23-13-15-30-17-18-8-7-14-29-18/h2-12,14H,13,15-17H2,1H3,(H,23,25).
What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide?
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide has a molecular weight of 460.58 g/mol, XLogP of 3.53, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]acetamide is sourced from PubChem (CID 3147872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).