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

C21H21N3O3S2 — CID 2267147

IUPAC2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1
InChIInChI=1S/C21H21N3O3S2/c25-20(22-15-16-28-21-13-7-8-14-23-21)17-24(18-9-3-1-4-10-18)29(26,27)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,22,25)
InChIKeyKMTSTZGMCBYLGB-UHFFFAOYSA-N
MW427.55 g/mol
LogP3.19
Rot. Bonds9

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

2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide (PubChem CID 2267147) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
PubChem CID2267147
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide
SMILESO=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1
InChIInChI=1S/C21H21N3O3S2/c25-20(22-15-16-28-21-13-7-8-14-23-21)17-24(18-9-3-1-4-10-18)29(26,27)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,22,25)
InChIKeyKMTSTZGMCBYLGB-UHFFFAOYSA-N
XLogP3.19
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide (CID 2267147) is 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide is O=C(CN(c1ccccc1)S(=O)(=O)c1ccccc1)NCCSc1ccccn1.
What is the InChIKey of 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
The InChIKey is KMTSTZGMCBYLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-20(22-15-16-28-21-13-7-8-14-23-21)17-24(18-9-3-1-4-10-18)29(26,27)19-11-5-2-6-12-19/h1-14H,15-17H2,(H,22,25).
What are the key properties of 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide?
2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide has a molecular weight of 427.55 g/mol, XLogP of 3.19, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)anilino]-N-(2-pyridin-2-ylsulfanylethyl)acetamide is sourced from PubChem (CID 2267147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).