3-[bis(heptylsulfanylmethyl)amino]benzamide

C23H40N2OS2 — CID 169409600

IUPAC3-[bis(heptylsulfanylmethyl)amino]benzamide
SMILESCCCCCCCSCN(CSCCCCCCC)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H40N2OS2/c1-3-5-7-9-11-16-27-19-25(20-28-17-12-10-8-6-4-2)22-15-13-14-21(18-22)23(24)26/h13-15,18H,3-12,16-17,19-20H2,1-2H3,(H2,24,26)
InChIKeyMLMHQJBONAEPAC-UHFFFAOYSA-N
MW424.72 g/mol
LogP6.91
Rot. Bonds18

About 3-[bis(heptylsulfanylmethyl)amino]benzamide

3-[bis(heptylsulfanylmethyl)amino]benzamide (PubChem CID 169409600) has the molecular formula C23H40N2OS2 and a molecular weight of 424.72 g/mol. Its IUPAC name is 3-[bis(heptylsulfanylmethyl)amino]benzamide.

Molecular Properties

Compound Name3-[bis(heptylsulfanylmethyl)amino]benzamide
PubChem CID169409600
Molecular FormulaC23H40N2OS2
Molecular Weight424.72 g/mol
Exact Mass424.26
IUPAC Name3-[bis(heptylsulfanylmethyl)amino]benzamide
SMILESCCCCCCCSCN(CSCCCCCCC)c1cccc(C(N)=O)c1
InChIInChI=1S/C23H40N2OS2/c1-3-5-7-9-11-16-27-19-25(20-28-17-12-10-8-6-4-2)22-15-13-14-21(18-22)23(24)26/h13-15,18H,3-12,16-17,19-20H2,1-2H3,(H2,24,26)
InChIKeyMLMHQJBONAEPAC-UHFFFAOYSA-N
XLogP6.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.72
LogP ≤ 56.91
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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Related Compounds

4-[bis(hexylsulfanylmethyl)amino]benzamide
CID 172994231
3-(dihexylamino)benzoic acid
CID 139785875
3-N,3-N-didodecylbenzene-1,3-dicarboxamide
CID 70541618
butyl 3-carbamoylbenzoate
CID 112725414
sodium 2-[3-carbamoyl-N-(2-ethylsulfanylethyl)anilino]propanoate
CID 21362064
3-[methyl(propylsulfonyl)amino]benzamide
CID 91156194
3-(heptanoylamino)benzamide
CID 54789184
1-(3-dodecylsulfanylphenyl)ethanone
CID 134942780
3-(pentylcarbamoylamino)benzamide
CID 47033052
3-(5-butoxypentoxy)benzamide
CID 71713772
4-(N-tetradecoxyanilino)benzamide
CID 174322917
ethyl 3-[amino(decoxy)amino]benzoate
CID 57312036

Frequently Asked Questions

What is the IUPAC name of 3-[bis(heptylsulfanylmethyl)amino]benzamide?
The IUPAC name of 3-[bis(heptylsulfanylmethyl)amino]benzamide (CID 169409600) is 3-[bis(heptylsulfanylmethyl)amino]benzamide.
What is the SMILES notation for 3-[bis(heptylsulfanylmethyl)amino]benzamide?
The canonical SMILES for 3-[bis(heptylsulfanylmethyl)amino]benzamide is CCCCCCCSCN(CSCCCCCCC)c1cccc(C(N)=O)c1.
What is the InChIKey of 3-[bis(heptylsulfanylmethyl)amino]benzamide?
The InChIKey is MLMHQJBONAEPAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2OS2/c1-3-5-7-9-11-16-27-19-25(20-28-17-12-10-8-6-4-2)22-15-13-14-21(18-22)23(24)26/h13-15,18H,3-12,16-17,19-20H2,1-2H3,(H2,24,26).
What are the key properties of 3-[bis(heptylsulfanylmethyl)amino]benzamide?
3-[bis(heptylsulfanylmethyl)amino]benzamide has a molecular weight of 424.72 g/mol, XLogP of 6.91, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(heptylsulfanylmethyl)amino]benzamide is sourced from PubChem (CID 169409600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).