2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide

C17H19NO3S2 — CID 2819433

IUPAC2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
SMILESO=C(CSCCS(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C17H19NO3S2/c19-17(18-13-15-7-3-1-4-8-15)14-22-11-12-23(20,21)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
InChIKeyCSURIQVQQGAGPW-UHFFFAOYSA-N
MW349.48 g/mol
LogP2.51
Rot. Bonds8

About 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide

2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide (PubChem CID 2819433) has the molecular formula C17H19NO3S2 and a molecular weight of 349.48 g/mol. Its IUPAC name is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide.

Molecular Properties

Compound Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
PubChem CID2819433
Molecular FormulaC17H19NO3S2
Molecular Weight349.48 g/mol
Exact Mass349.08
IUPAC Name2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide
SMILESO=C(CSCCS(=O)(=O)c1ccccc1)NCc1ccccc1
InChIInChI=1S/C17H19NO3S2/c19-17(18-13-15-7-3-1-4-8-15)14-22-11-12-23(20,21)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19)
InChIKeyCSURIQVQQGAGPW-UHFFFAOYSA-N
XLogP2.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-2-[2-(4-chlorophenyl)sulfonylethylsulfanyl]acetamide
CID 2819419
N-benzyl-2-butylsulfanylacetamide
CID 112781296
N-benzyl-2-[2-(dimethylamino)ethylsulfanyl]acetamide
CID 134064867
2-[2-(benzylamino)-2-oxoethyl]sulfanylacetate
CID 7020290
3-(benzenesulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 17310054
N-[(4-chlorophenyl)methyl]-2-(2-methylsulfonylethylsulfanyl)acetamide
CID 56782791
2-[2-oxo-2-[(3-sulfamoylphenyl)methylamino]ethyl]sulfanylacetic acid
CID 104569122
2-(2-aminopropylsulfanyl)-N-benzylacetamide
CID 66220422
2-benzylsulfanyl-N-[(4-chlorophenyl)methyl]acetamide
CID 880125
2-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 78761130
N-(2-phenylethyl)-2-(2-phenylethylsulfanyl)acetamide
CID 118398418
N-[[4-(2-hydroxyethylsulfonyl)phenyl]methyl]-3-methyl-3-phenylbutanamide
CID 91652928

Frequently Asked Questions

What is the IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide?
The IUPAC name of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide (CID 2819433) is 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide.
What is the SMILES notation for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide?
The canonical SMILES for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide is O=C(CSCCS(=O)(=O)c1ccccc1)NCc1ccccc1.
What is the InChIKey of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide?
The InChIKey is CSURIQVQQGAGPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3S2/c19-17(18-13-15-7-3-1-4-8-15)14-22-11-12-23(20,21)16-9-5-2-6-10-16/h1-10H,11-14H2,(H,18,19).
What are the key properties of 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide?
2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide has a molecular weight of 349.48 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(benzenesulfonyl)ethylsulfanyl]-N-benzylacetamide is sourced from PubChem (CID 2819433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).