2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide

C22H23N3O4S2 — CID 2894319

IUPAC2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23N3O4S2/c1-29-20-12-6-5-11-19(20)25(31(27,28)18-9-3-2-4-10-18)17-21(26)23-15-16-30-22-13-7-8-14-24-22/h2-14H,15-17H2,1H3,(H,23,26)
InChIKeyRRPUAAMKVHDQTF-UHFFFAOYSA-N
MW457.58 g/mol
LogP3.19
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide

2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 2894319) has the molecular formula C22H23N3O4S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID2894319
Molecular FormulaC22H23N3O4S2
Molecular Weight457.58 g/mol
Exact Mass457.11
IUPAC Name2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESCOc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23N3O4S2/c1-29-20-12-6-5-11-19(20)25(31(27,28)18-9-3-2-4-10-18)17-21(26)23-15-16-30-22-13-7-8-14-24-22/h2-14H,15-17H2,1H3,(H,23,26)
InChIKeyRRPUAAMKVHDQTF-UHFFFAOYSA-N
XLogP3.19
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.19
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-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 2894319) is 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide is COc1ccccc1N(CC(=O)NCCSc1ccccn1)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is RRPUAAMKVHDQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S2/c1-29-20-12-6-5-11-19(20)25(31(27,28)18-9-3-2-4-10-18)17-21(26)23-15-16-30-22-13-7-8-14-24-22/h2-14H,15-17H2,1H3,(H,23,26).
What are the key properties of 2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 3.19, 10 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-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 2894319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).