3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide

C21H36N2O3S — CID 55436116

IUPAC3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide
SMILESCCCCCCC(C)NC(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C21H36N2O3S/c1-5-8-9-10-11-18(4)22-21(24)17-14-19-12-15-20(16-13-19)27(25,26)23(6-2)7-3/h12-13,15-16,18H,5-11,14,17H2,1-4H3,(H,22,24)
InChIKeyFCKAZILOFGFYID-UHFFFAOYSA-N
MW396.60 g/mol
LogP4.12
Rot. Bonds13

About 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide

3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide (PubChem CID 55436116) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide.

Molecular Properties

Compound Name3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide
PubChem CID55436116
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC Name3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide
SMILESCCCCCCC(C)NC(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1
InChIInChI=1S/C21H36N2O3S/c1-5-8-9-10-11-18(4)22-21(24)17-14-19-12-15-20(16-13-19)27(25,26)23(6-2)7-3/h12-13,15-16,18H,5-11,14,17H2,1-4H3,(H,22,24)
InChIKeyFCKAZILOFGFYID-UHFFFAOYSA-N
XLogP4.12
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(diethylsulfamoyl)phenyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 29206514
(2R)-2-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]propanoic acid
CID 119243803
(2S)-2-[3-[4-(diethylsulfamoyl)phenyl]propanoylamino]-N-ethylpropanamide
CID 33273657
3-[5-(diethylsulfamoyl)-1-methylbenzimidazol-2-yl]-N-[(2S)-heptan-2-yl]propanamide
CID 29296719
3-[4-(diethylsulfamoyl)phenyl]-N-[2-(methylamino)propyl]propanamide
CID 120828761
3-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]-N-heptan-2-ylpropanamide
CID 42972539
N-[(1S)-1-(4-bromophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 28557418
N-[1-(4-chlorophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 43873894
3-[4-(diethylsulfamoyl)phenyl]-N-[(2R)-2-(ethylamino)propyl]propanamide;hydrochloride
CID 120654006
3-[ethyl-(4-hexylphenyl)sulfonylamino]propanoic acid
CID 84557829
N-[1-(2-chlorophenyl)ethyl]-3-[4-(diethylsulfamoyl)phenyl]propanamide
CID 55395322
3-[4-(diethylsulfamoyl)phenyl]-N-(3-hydroxypropyl)propanamide
CID 78821548

Frequently Asked Questions

What is the IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide?
The IUPAC name of 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide (CID 55436116) is 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide.
What is the SMILES notation for 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide?
The canonical SMILES for 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide is CCCCCCC(C)NC(=O)CCc1ccc(S(=O)(=O)N(CC)CC)cc1.
What is the InChIKey of 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide?
The InChIKey is FCKAZILOFGFYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-5-8-9-10-11-18(4)22-21(24)17-14-19-12-15-20(16-13-19)27(25,26)23(6-2)7-3/h12-13,15-16,18H,5-11,14,17H2,1-4H3,(H,22,24).
What are the key properties of 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide?
3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide has a molecular weight of 396.60 g/mol, XLogP of 4.12, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(diethylsulfamoyl)phenyl]-N-octan-2-ylpropanamide is sourced from PubChem (CID 55436116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).