4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

C23H30N2O2S2 — CID 18272553

IUPAC4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCC(=O)NCCSc2ccccc2)c(C)c1
InChIInChI=1S/C23H30N2O2S2/c1-17-14-18(2)23(19(3)15-17)25-21(26)10-7-12-28-16-22(27)24-11-13-29-20-8-5-4-6-9-20/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyYWPXKKJKVMEKMS-UHFFFAOYSA-N
MW430.64 g/mol
LogP4.97
Rot. Bonds11

About 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide

4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (PubChem CID 18272553) has the molecular formula C23H30N2O2S2 and a molecular weight of 430.64 g/mol. Its IUPAC name is 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.

Molecular Properties

Compound Name4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
PubChem CID18272553
Molecular FormulaC23H30N2O2S2
Molecular Weight430.64 g/mol
Exact Mass430.17
IUPAC Name4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
SMILESCc1cc(C)c(NC(=O)CCCSCC(=O)NCCSc2ccccc2)c(C)c1
InChIInChI=1S/C23H30N2O2S2/c1-17-14-18(2)23(19(3)15-17)25-21(26)10-7-12-28-16-22(27)24-11-13-29-20-8-5-4-6-9-20/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyYWPXKKJKVMEKMS-UHFFFAOYSA-N
XLogP4.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.64
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31090265
2-(3-hydroxypropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66126582
2-(3-aminopropylsulfanyl)-N-(2-phenylsulfanylethyl)acetamide
CID 66217319
4-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 31545161
2-[4-(2,6-dimethylanilino)-4-oxobutyl]sulfanylacetic acid
CID 44784956
2-benzylsulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 3774392
4-[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide
CID 43000861
4-[(3-methylphenyl)methylsulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 43000863
N-naphthalen-2-yl-2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylacetamide
CID 1322911
2-[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl]sulfanylacetic acid
CID 120770556
N-(2-phenylsulfanylethyl)-4-(propan-2-ylamino)butanamide
CID 54881093
4-(2-methylsulfonylethylsulfanyl)-N-(2,4,6-trimethylphenyl)butanamide
CID 47068848

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The IUPAC name of 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide (CID 18272553) is 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide.
What is the SMILES notation for 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The canonical SMILES for 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is Cc1cc(C)c(NC(=O)CCCSCC(=O)NCCSc2ccccc2)c(C)c1.
What is the InChIKey of 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
The InChIKey is YWPXKKJKVMEKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2S2/c1-17-14-18(2)23(19(3)15-17)25-21(26)10-7-12-28-16-22(27)24-11-13-29-20-8-5-4-6-9-20/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide?
4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide has a molecular weight of 430.64 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(2-phenylsulfanylethylamino)ethyl]sulfanyl-N-(2,4,6-trimethylphenyl)butanamide is sourced from PubChem (CID 18272553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).