4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide

C16H25NO3S2 — CID 47068848

IUPAC4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C16H25NO3S2/c1-12-10-13(2)16(14(3)11-12)17-15(18)6-5-7-21-8-9-22(4,19)20/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyCWBVQKAAGRFLNO-UHFFFAOYSA-N
MW343.51 g/mol
LogP3.11
Rot. Bonds8

About 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide

4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 47068848) has the molecular formula C16H25NO3S2 and a molecular weight of 343.51 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID47068848
Molecular FormulaC16H25NO3S2
Molecular Weight343.51 g/mol
Exact Mass343.13
IUPAC Name4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCCS(C)(=O)=O)c(C)c1
InChIInChI=1S/C16H25NO3S2/c1-12-10-13(2)16(14(3)11-12)17-15(18)6-5-7-21-8-9-22(4,19)20/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyCWBVQKAAGRFLNO-UHFFFAOYSA-N
XLogP3.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.51
LogP ≤ 53.11
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

4-bromo-N-(2,4,6-trimethylphenyl)butanamide
CID 18423533
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 7866650
4-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]sulfonyl-N-(2,4,6-trimethylphenyl)butanamide
CID 94088031
N,N'-bis(2,4,6-trimethylphenyl)propanediamide
CID 746178
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31545161
4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 18272553
4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31090265
2-[methyl(methylsulfonyl)amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 30464677
3-(4-acetamidophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)propanamide
CID 110419509
4-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 135527597
2-(2-aminoethylsulfonyl)-N-(2,4,6-trimethylphenyl)acetamide
CID 82179960

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide (CID 47068848) is 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSCCS(C)(=O)=O)c(C)c1.
What is the InChIKey of 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is CWBVQKAAGRFLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3S2/c1-12-10-13(2)16(14(3)11-12)17-15(18)6-5-7-21-8-9-22(4,19)20/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide?
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 343.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 47068848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).