2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

C19H22N2O4S2 — CID 2222543

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCC(=O)c1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O4S2/c1-15(22)16-7-6-8-17(13-16)21(27(2,24)25)14-19(23)20-11-12-26-18-9-4-3-5-10-18/h3-10,13H,11-12,14H2,1-2H3,(H,20,23)
InChIKeyKTYHIMWZNDGNKV-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.56
Rot. Bonds9

About 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide

2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 2222543) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
PubChem CID2222543
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
SMILESCC(=O)c1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1
InChIInChI=1S/C19H22N2O4S2/c1-15(22)16-7-6-8-17(13-16)21(27(2,24)25)14-19(23)20-11-12-26-18-9-4-3-5-10-18/h3-10,13H,11-12,14H2,1-2H3,(H,20,23)
InChIKeyKTYHIMWZNDGNKV-UHFFFAOYSA-N
XLogP2.56
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.56
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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Related Compounds

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 4179982
2-(3-acetyl-N-methylsulfonylanilino)-N-benzylacetamide
CID 5152281
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-methylpropyl)acetamide
CID 3917136
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)acetamide
CID 2224672
2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30246847
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2281691
2-(3-acetyl-N-methylsulfonylanilino)-N-(3-methyl-1-phenylbutyl)acetamide
CID 132947517
2-(2-ethyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 51342626
2-(3-acetyl-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 30246731
2-(3-acetyl-N-methylsulfonylanilino)-N-tert-butylacetamide
CID 3538765
2-(3-acetyl-N-methylsulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2971946
2-(2-methoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide
CID 2261372

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide (CID 2222543) is 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is CC(=O)c1cccc(N(CC(=O)NCCSc2ccccc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is KTYHIMWZNDGNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-15(22)16-7-6-8-17(13-16)21(27(2,24)25)14-19(23)20-11-12-26-18-9-4-3-5-10-18/h3-10,13H,11-12,14H2,1-2H3,(H,20,23).
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 406.53 g/mol, XLogP of 2.56, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-N-methylsulfonylanilino)-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 2222543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).