4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide

C22H23N3O3S2 — CID 2262896

IUPAC4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccccn2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-30(27,28)25(17-18-7-3-2-4-8-18)20-12-10-19(11-13-20)22(26)24-15-16-29-21-9-5-6-14-23-21/h2-14H,15-17H2,1H3,(H,24,26)
InChIKeyOQOMACJVOOVHQR-UHFFFAOYSA-N
MW441.58 g/mol
LogP3.57
Rot. Bonds9

About 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide

4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide (PubChem CID 2262896) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
PubChem CID2262896
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccccn2)cc1
InChIInChI=1S/C22H23N3O3S2/c1-30(27,28)25(17-18-7-3-2-4-8-18)20-12-10-19(11-13-20)22(26)24-15-16-29-21-9-5-6-14-23-21/h2-14H,15-17H2,1H3,(H,24,26)
InChIKeyOQOMACJVOOVHQR-UHFFFAOYSA-N
XLogP3.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 53.57
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 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide (CID 2262896) is 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSc2ccccn2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
The InChIKey is OQOMACJVOOVHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c1-30(27,28)25(17-18-7-3-2-4-8-18)20-12-10-19(11-13-20)22(26)24-15-16-29-21-9-5-6-14-23-21/h2-14H,15-17H2,1H3,(H,24,26).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide?
4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide has a molecular weight of 441.58 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-(2-pyridin-2-ylsulfanylethyl)benzamide is sourced from PubChem (CID 2262896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).