2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide

C36H56N2O6S — CID 54329903

IUPAC2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide
SMILESCCCCCCCCC=CCCCCCCCCN(CC(=O)Nc1c(OC)cc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H56N2O6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38(45(40,41)32-24-22-30(2)23-25-32)29-35(39)37-36-33(43-4)27-31(42-3)28-34(36)44-5/h13-14,22-25,27-28H,6-12,15-21,26,29H2,1-5H3,(H,37,39)
InChIKeySXPIMNLAHOHHAU-UHFFFAOYSA-N
MW644.92 g/mol
LogP8.69
Rot. Bonds24

About 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide

2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide (PubChem CID 54329903) has the molecular formula C36H56N2O6S and a molecular weight of 644.92 g/mol. Its IUPAC name is 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide
PubChem CID54329903
Molecular FormulaC36H56N2O6S
Molecular Weight644.92 g/mol
Exact Mass644.39
IUPAC Name2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide
SMILESCCCCCCCCC=CCCCCCCCCN(CC(=O)Nc1c(OC)cc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H56N2O6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38(45(40,41)32-24-22-30(2)23-25-32)29-35(39)37-36-33(43-4)27-31(42-3)28-34(36)44-5/h13-14,22-25,27-28H,6-12,15-21,26,29H2,1-5H3,(H,37,39)
InChIKeySXPIMNLAHOHHAU-UHFFFAOYSA-N
XLogP8.69
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.92
LogP ≤ 58.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(2,4,6-trimethoxyphenyl)icos-11-enamide
CID 67862538
(Z)-N-(2,4,6-trimethoxyphenyl)octadec-9-enamide
CID 14157095
2-[ethyl-(4-methoxyphenyl)sulfonylamino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 45372136
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
N-(2,4-dimethoxyphenyl)-2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 30233514
N-(2,6-diethylphenyl)-2-[ethyl-(4-methoxyphenyl)sulfonylamino]acetamide
CID 45371949
ethyl 2-[butyl-(4-methylphenyl)sulfonylamino]acetate
CID 131719040
2-[butyl(methylsulfonyl)amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 113148373
N-(2,5-dimethoxyphenyl)-2-[methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 1208722
2-[(4-acetamidophenyl)sulfonyl-pentylamino]-N-hydroxyacetamide
CID 142683353
2-[hexyl(naphthalen-2-ylsulfonyl)amino]-N-hydroxyacetamide
CID 143926016
N-(4-bromo-2-ethyl-6-methylphenyl)-2-[(4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 100799620

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide?
The IUPAC name of 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide (CID 54329903) is 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide.
What is the SMILES notation for 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide?
The canonical SMILES for 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide is CCCCCCCCC=CCCCCCCCCN(CC(=O)Nc1c(OC)cc(OC)cc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide?
The InChIKey is SXPIMNLAHOHHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N2O6S/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26-38(45(40,41)32-24-22-30(2)23-25-32)29-35(39)37-36-33(43-4)27-31(42-3)28-34(36)44-5/h13-14,22-25,27-28H,6-12,15-21,26,29H2,1-5H3,(H,37,39).
What are the key properties of 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide?
2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide has a molecular weight of 644.92 g/mol, XLogP of 8.69, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)sulfonyl-octadec-9-enylamino]-N-(2,4,6-trimethoxyphenyl)acetamide is sourced from PubChem (CID 54329903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).