N-octadecyl-1-phenylmethanesulfonamide

C25H45NO2S — CID 139636949

IUPACN-octadecyl-1-phenylmethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29(27,28)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3
InChIKeyPYIBKOJYLNLUCQ-UHFFFAOYSA-N
MW423.71 g/mol
LogP7.37
Rot. Bonds20

About N-octadecyl-1-phenylmethanesulfonamide

N-octadecyl-1-phenylmethanesulfonamide (PubChem CID 139636949) has the molecular formula C25H45NO2S and a molecular weight of 423.71 g/mol. Its IUPAC name is N-octadecyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-octadecyl-1-phenylmethanesulfonamide
PubChem CID139636949
Molecular FormulaC25H45NO2S
Molecular Weight423.71 g/mol
Exact Mass423.32
IUPAC NameN-octadecyl-1-phenylmethanesulfonamide
SMILESCCCCCCCCCCCCCCCCCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C25H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29(27,28)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3
InChIKeyPYIBKOJYLNLUCQ-UHFFFAOYSA-N
XLogP7.37
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.71
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3-octoxypropyl)-1-phenylmethanesulfonamide
CID 19014106
1-[4-(aminomethyl)phenyl]-N-octylmethanesulfonamide
CID 115567343
N-octyl-2-(2-phenylethylamino)ethanesulfonamide
CID 45479968
1-phenyl-N-[2-(propylamino)ethyl]methanesulfonamide
CID 55100444
N-(3-bromopropyl)-1-phenylmethanesulfonamide
CID 43133750
N-(3-iodopropyl)-1-phenylmethanesulfonamide
CID 114504628
1-(2-chlorophenyl)-N-heptylmethanesulfonamide
CID 17257569
N-tridecylbenzenesulfonamide
CID 3514704
1-phenyl-N-(3-triethoxysilylpropyl)methanesulfonamide
CID 68511239
N-butyl-1-(4-chlorophenyl)methanesulfonamide
CID 18891362
N,N'-dihexadecylmethanedisulfonamide
CID 140586841
N-benzylpentadecane-1-sulfonamide
CID 14025944

Frequently Asked Questions

What is the IUPAC name of N-octadecyl-1-phenylmethanesulfonamide?
The IUPAC name of N-octadecyl-1-phenylmethanesulfonamide (CID 139636949) is N-octadecyl-1-phenylmethanesulfonamide.
What is the SMILES notation for N-octadecyl-1-phenylmethanesulfonamide?
The canonical SMILES for N-octadecyl-1-phenylmethanesulfonamide is CCCCCCCCCCCCCCCCCCNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-octadecyl-1-phenylmethanesulfonamide?
The InChIKey is PYIBKOJYLNLUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26-29(27,28)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3.
What are the key properties of N-octadecyl-1-phenylmethanesulfonamide?
N-octadecyl-1-phenylmethanesulfonamide has a molecular weight of 423.71 g/mol, XLogP of 7.37, 20 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-octadecyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 139636949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).