2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C18H28N2O2S — CID 78768315

IUPAC2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCCCC(C)NC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H28N2O2S/c1-4-5-6-7-15(3)19-17(21)12-23-13-18(22)20-16-10-8-14(2)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyJHDXHVWYECEWMA-UHFFFAOYSA-N
MW336.50 g/mol
LogP3.75
Rot. Bonds10

About 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 78768315) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID78768315
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCCCCCC(C)NC(=O)CSCC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H28N2O2S/c1-4-5-6-7-15(3)19-17(21)12-23-13-18(22)20-16-10-8-14(2)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3,(H,19,21)(H,20,22)
InChIKeyJHDXHVWYECEWMA-UHFFFAOYSA-N
XLogP3.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 78768315) is 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is CCCCCC(C)NC(=O)CSCC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is JHDXHVWYECEWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-4-5-6-7-15(3)19-17(21)12-23-13-18(22)20-16-10-8-14(2)9-11-16/h8-11,15H,4-7,12-13H2,1-3H3,(H,19,21)(H,20,22).
What are the key properties of 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 336.50 g/mol, XLogP of 3.75, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(heptan-2-ylamino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 78768315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).