4-[bis(hexylsulfanylmethyl)amino]benzamide

C21H36N2OS2 — CID 172994231

IUPAC4-[bis(hexylsulfanylmethyl)amino]benzamide
SMILESCCCCCCSCN(CSCCCCCC)c1ccc(C(N)=O)cc1
InChIInChI=1S/C21H36N2OS2/c1-3-5-7-9-15-25-17-23(18-26-16-10-8-6-4-2)20-13-11-19(12-14-20)21(22)24/h11-14H,3-10,15-18H2,1-2H3,(H2,22,24)
InChIKeyXLFSRDTXXMZDIN-UHFFFAOYSA-N
MW396.67 g/mol
LogP6.13
Rot. Bonds16

About 4-[bis(hexylsulfanylmethyl)amino]benzamide

4-[bis(hexylsulfanylmethyl)amino]benzamide (PubChem CID 172994231) has the molecular formula C21H36N2OS2 and a molecular weight of 396.67 g/mol. Its IUPAC name is 4-[bis(hexylsulfanylmethyl)amino]benzamide.

Molecular Properties

Compound Name4-[bis(hexylsulfanylmethyl)amino]benzamide
PubChem CID172994231
Molecular FormulaC21H36N2OS2
Molecular Weight396.67 g/mol
Exact Mass396.23
IUPAC Name4-[bis(hexylsulfanylmethyl)amino]benzamide
SMILESCCCCCCSCN(CSCCCCCC)c1ccc(C(N)=O)cc1
InChIInChI=1S/C21H36N2OS2/c1-3-5-7-9-15-25-17-23(18-26-16-10-8-6-4-2)20-13-11-19(12-14-20)21(22)24/h11-14H,3-10,15-18H2,1-2H3,(H2,22,24)
InChIKeyXLFSRDTXXMZDIN-UHFFFAOYSA-N
XLogP6.13
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[bis(hexylsulfanylmethyl)amino]benzamide?
The IUPAC name of 4-[bis(hexylsulfanylmethyl)amino]benzamide (CID 172994231) is 4-[bis(hexylsulfanylmethyl)amino]benzamide.
What is the SMILES notation for 4-[bis(hexylsulfanylmethyl)amino]benzamide?
The canonical SMILES for 4-[bis(hexylsulfanylmethyl)amino]benzamide is CCCCCCSCN(CSCCCCCC)c1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[bis(hexylsulfanylmethyl)amino]benzamide?
The InChIKey is XLFSRDTXXMZDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2OS2/c1-3-5-7-9-15-25-17-23(18-26-16-10-8-6-4-2)20-13-11-19(12-14-20)21(22)24/h11-14H,3-10,15-18H2,1-2H3,(H2,22,24).
What are the key properties of 4-[bis(hexylsulfanylmethyl)amino]benzamide?
4-[bis(hexylsulfanylmethyl)amino]benzamide has a molecular weight of 396.67 g/mol, XLogP of 6.13, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(hexylsulfanylmethyl)amino]benzamide is sourced from PubChem (CID 172994231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).