4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

C22H24N2O4S2 — CID 2289653

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-30(26,27)24(16-18-6-3-2-4-7-18)20-11-9-19(10-12-20)22(25)23-13-15-29-17-21-8-5-14-28-21/h2-12,14H,13,15-17H2,1H3,(H,23,25)
InChIKeyTUSUOBIRGVLMEJ-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.91
Rot. Bonds10

About 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide (PubChem CID 2289653) has the molecular formula C22H24N2O4S2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
PubChem CID2289653
Molecular FormulaC22H24N2O4S2
Molecular Weight444.58 g/mol
Exact Mass444.12
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide
SMILESCS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1
InChIInChI=1S/C22H24N2O4S2/c1-30(26,27)24(16-18-6-3-2-4-7-18)20-11-9-19(10-12-20)22(25)23-13-15-29-17-21-8-5-14-28-21/h2-12,14H,13,15-17H2,1H3,(H,23,25)
InChIKeyTUSUOBIRGVLMEJ-UHFFFAOYSA-N
XLogP3.91
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.91
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-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide (CID 2289653) is 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide is CS(=O)(=O)N(Cc1ccccc1)c1ccc(C(=O)NCCSCc2ccco2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
The InChIKey is TUSUOBIRGVLMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S2/c1-30(26,27)24(16-18-6-3-2-4-7-18)20-11-9-19(10-12-20)22(25)23-13-15-29-17-21-8-5-14-28-21/h2-12,14H,13,15-17H2,1H3,(H,23,25).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[2-(furan-2-ylmethylsulfanyl)ethyl]benzamide has a molecular weight of 444.58 g/mol, XLogP of 3.91, 10 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-(furan-2-ylmethylsulfanyl)ethyl]benzamide is sourced from PubChem (CID 2289653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).