N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide

C28H49NOS — CID 6426883

IUPACN-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
SMILESCCCCCCCCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)
InChIKeyKRMKZDOWCOBWNU-UHFFFAOYSA-N
MW447.77 g/mol
LogP9.31
Rot. Bonds18

About N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide

N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide (PubChem CID 6426883) has the molecular formula C28H49NOS and a molecular weight of 447.77 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
PubChem CID6426883
Molecular FormulaC28H49NOS
Molecular Weight447.77 g/mol
Exact Mass447.35
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide
SMILESCCCCCCCCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30)
InChIKeyKRMKZDOWCOBWNU-UHFFFAOYSA-N
XLogP9.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.77
LogP ≤ 59.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide (CID 6426883) is N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide is CCCCCCCCCCCCCCSCC(=O)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide?
The InChIKey is KRMKZDOWCOBWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NOS/c1-6-7-8-9-10-11-12-13-14-15-16-17-21-31-22-27(30)29-28-25(23(2)3)19-18-20-26(28)24(4)5/h18-20,23-24H,6-17,21-22H2,1-5H3,(H,29,30).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide?
N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide has a molecular weight of 447.77 g/mol, XLogP of 9.31, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-2-tetradecylsulfanylacetamide is sourced from PubChem (CID 6426883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).