2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

C22H28N2O4S2 — CID 30246847

IUPAC2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28N2O4S2/c1-17-8-10-19(11-9-17)16-29-13-5-12-23-22(26)15-24(30(3,27)28)21-7-4-6-20(14-21)18(2)25/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyVGQCISKONRKVLF-UHFFFAOYSA-N
MW448.61 g/mol
LogP3.40
Rot. Bonds11

About 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide

2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (PubChem CID 30246847) has the molecular formula C22H28N2O4S2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.

Molecular Properties

Compound Name2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
PubChem CID30246847
Molecular FormulaC22H28N2O4S2
Molecular Weight448.61 g/mol
Exact Mass448.15
IUPAC Name2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
SMILESCC(=O)c1cccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C22H28N2O4S2/c1-17-8-10-19(11-9-17)16-29-13-5-12-23-22(26)15-24(30(3,27)28)21-7-4-6-20(14-21)18(2)25/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,23,26)
InChIKeyVGQCISKONRKVLF-UHFFFAOYSA-N
XLogP3.40
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.61
LogP ≤ 53.40
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-(3,4-dimethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30219235
2-(3-ethoxy-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30301137
2-(4-ethyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30242436
2-(4-bromo-3-methyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30245173
2-(3-chloro-N-methylsulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 30219674
N-(3-benzylsulfanylpropyl)-2-(N-methylsulfonylanilino)acetamide
CID 30217365
2-(4-methyl-N-methylsulfonylanilino)-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 2292030
2-(3-acetyl-N-methylsulfonylanilino)-N-[3-(4-chlorophenyl)propyl]acetamide
CID 30246731
N-(2-benzylsulfanylethyl)-2-(3-methyl-N-methylsulfonylanilino)acetamide
CID 3143366
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[3-[(4-chlorophenyl)methylsulfanyl]propyl]acetamide
CID 43894004
2-(3-methyl-N-methylsulfonylanilino)-N-[3-[(2-methylphenyl)methylsulfanyl]propyl]acetamide
CID 30217871
N-[3-[(4-methylphenyl)methylsulfanyl]propyl]-2-(N-methylsulfonyl-2-propan-2-ylanilino)acetamide
CID 30301142

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The IUPAC name of 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide (CID 30246847) is 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide.
What is the SMILES notation for 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The canonical SMILES for 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is CC(=O)c1cccc(N(CC(=O)NCCCSCc2ccc(C)cc2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
The InChIKey is VGQCISKONRKVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S2/c1-17-8-10-19(11-9-17)16-29-13-5-12-23-22(26)15-24(30(3,27)28)21-7-4-6-20(14-21)18(2)25/h4,6-11,14H,5,12-13,15-16H2,1-3H3,(H,23,26).
What are the key properties of 2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide?
2-(3-acetyl-N-methylsulfonylanilino)-N-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide has a molecular weight of 448.61 g/mol, XLogP of 3.40, 11 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-[3-[(4-methylphenyl)methylsulfanyl]propyl]acetamide is sourced from PubChem (CID 30246847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).