N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide

C18H31NO3S — CID 22889852

IUPACN-(4-methylphenyl)-3-octoxypropane-1-sulfonamide
SMILESCCCCCCCCOCCCS(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H31NO3S/c1-3-4-5-6-7-8-14-22-15-9-16-23(20,21)19-18-12-10-17(2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3
InChIKeyBIBGFGOSAYHVGK-UHFFFAOYSA-N
MW341.52 g/mol
LogP4.50
Rot. Bonds13

About N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide

N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide (PubChem CID 22889852) has the molecular formula C18H31NO3S and a molecular weight of 341.52 g/mol. Its IUPAC name is N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-3-octoxypropane-1-sulfonamide
PubChem CID22889852
Molecular FormulaC18H31NO3S
Molecular Weight341.52 g/mol
Exact Mass341.20
IUPAC NameN-(4-methylphenyl)-3-octoxypropane-1-sulfonamide
SMILESCCCCCCCCOCCCS(=O)(=O)Nc1ccc(C)cc1
InChIInChI=1S/C18H31NO3S/c1-3-4-5-6-7-8-14-22-15-9-16-23(20,21)19-18-12-10-17(2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3
InChIKeyBIBGFGOSAYHVGK-UHFFFAOYSA-N
XLogP4.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.52
LogP ≤ 54.50
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

N-[4-(methanesulfonamido)phenyl]octane-1-sulfonamide
CID 15040315
N-[4-(4-methylanilino)phenyl]propane-1-sulfonamide
CID 112986049
4-methyl-N-(2-octoxyethyl)aniline
CID 55196858
[4-(butylsulfonylamino)phenyl] 4-methylbenzenesulfonate
CID 59375206
3-hydroxy-N-(4-methylphenyl)propane-1-sulfonamide
CID 94685063
4-methyl-N-(2-pentoxyethyl)aniline
CID 62584140
N-[4-(methylsulfamoylamino)phenyl]pentane-1-sulfonamide
CID 154755711
trimethyl-[4-(tetradecylsulfonylamino)phenyl]azanium iodide
CID 71524083
N-[4-[(4-methylphenyl)methylamino]phenyl]propane-1-sulfonamide
CID 112982187
N-(7-heptoxyheptyl)-4-methyl-N-tetradecylbenzenesulfonamide
CID 171730221
3-(octylsulfonylamino)benzoic acid
CID 152726076
4-(butylsulfonylamino)-N-(2,4,6-trimethylphenyl)benzenesulfonamide
CID 22202772

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide?
The IUPAC name of N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide (CID 22889852) is N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide.
What is the SMILES notation for N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide?
The canonical SMILES for N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide is CCCCCCCCOCCCS(=O)(=O)Nc1ccc(C)cc1.
What is the InChIKey of N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide?
The InChIKey is BIBGFGOSAYHVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO3S/c1-3-4-5-6-7-8-14-22-15-9-16-23(20,21)19-18-12-10-17(2)11-13-18/h10-13,19H,3-9,14-16H2,1-2H3.
What are the key properties of N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide?
N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide has a molecular weight of 341.52 g/mol, XLogP of 4.50, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-3-octoxypropane-1-sulfonamide is sourced from PubChem (CID 22889852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).