N-heptyl-N-octyl-2-phenylsulfanylacetamide

C23H39NOS — CID 532873

IUPACN-heptyl-N-octyl-2-phenylsulfanylacetamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)CSc1ccccc1
InChIInChI=1S/C23H39NOS/c1-3-5-7-9-11-16-20-24(19-15-10-8-6-4-2)23(25)21-26-22-17-13-12-14-18-22/h12-14,17-18H,3-11,15-16,19-21H2,1-2H3
InChIKeyQADOPNLBBJZLFM-UHFFFAOYSA-N
MW377.64 g/mol
LogP6.94
Rot. Bonds16

About N-heptyl-N-octyl-2-phenylsulfanylacetamide

N-heptyl-N-octyl-2-phenylsulfanylacetamide (PubChem CID 532873) has the molecular formula C23H39NOS and a molecular weight of 377.64 g/mol. Its IUPAC name is N-heptyl-N-octyl-2-phenylsulfanylacetamide.

Molecular Properties

Compound NameN-heptyl-N-octyl-2-phenylsulfanylacetamide
PubChem CID532873
Molecular FormulaC23H39NOS
Molecular Weight377.64 g/mol
Exact Mass377.28
IUPAC NameN-heptyl-N-octyl-2-phenylsulfanylacetamide
SMILESCCCCCCCCN(CCCCCCC)C(=O)CSc1ccccc1
InChIInChI=1S/C23H39NOS/c1-3-5-7-9-11-16-20-24(19-15-10-8-6-4-2)23(25)21-26-22-17-13-12-14-18-22/h12-14,17-18H,3-11,15-16,19-21H2,1-2H3
InChIKeyQADOPNLBBJZLFM-UHFFFAOYSA-N
XLogP6.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.64
LogP ≤ 56.94
H-Bond Donors ≤ 50
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-heptyl-N-octyl-2-phenylsulfanylacetamide?
The IUPAC name of N-heptyl-N-octyl-2-phenylsulfanylacetamide (CID 532873) is N-heptyl-N-octyl-2-phenylsulfanylacetamide.
What is the SMILES notation for N-heptyl-N-octyl-2-phenylsulfanylacetamide?
The canonical SMILES for N-heptyl-N-octyl-2-phenylsulfanylacetamide is CCCCCCCCN(CCCCCCC)C(=O)CSc1ccccc1.
What is the InChIKey of N-heptyl-N-octyl-2-phenylsulfanylacetamide?
The InChIKey is QADOPNLBBJZLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NOS/c1-3-5-7-9-11-16-20-24(19-15-10-8-6-4-2)23(25)21-26-22-17-13-12-14-18-22/h12-14,17-18H,3-11,15-16,19-21H2,1-2H3.
What are the key properties of N-heptyl-N-octyl-2-phenylsulfanylacetamide?
N-heptyl-N-octyl-2-phenylsulfanylacetamide has a molecular weight of 377.64 g/mol, XLogP of 6.94, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-heptyl-N-octyl-2-phenylsulfanylacetamide is sourced from PubChem (CID 532873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).