N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide

C12H19FN2O2S — CID 107491506

IUPACN-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C12H19FN2O2S/c1-3-6-14-7-8-18(16,17)15-11-5-4-10(2)12(13)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyIWWOOPKJEXDDKR-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.88
Rot. Bonds7

About N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide

N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide (PubChem CID 107491506) has the molecular formula C12H19FN2O2S and a molecular weight of 274.36 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
PubChem CID107491506
Molecular FormulaC12H19FN2O2S
Molecular Weight274.36 g/mol
Exact Mass274.12
IUPAC NameN-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide
SMILESCCCNCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C12H19FN2O2S/c1-3-6-14-7-8-18(16,17)15-11-5-4-10(2)12(13)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3
InChIKeyIWWOOPKJEXDDKR-UHFFFAOYSA-N
XLogP1.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
2-(propylamino)-N-(3,4,5-trifluorophenyl)ethanesulfonamide
CID 106056316
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110
N-(3-fluoro-4-methylphenyl)-2-(methanesulfonamido)ethanesulfonamide
CID 47064903
N-(3,5-difluorophenyl)-2-(propylamino)ethanesulfonamide
CID 114132499
N-(4-chlorophenyl)-2-(propylamino)ethanesulfonamide
CID 114141200
N-(3,4-dimethylphenyl)-2-(ethylamino)ethanesulfonamide
CID 54973592
1-butan-2-yl-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 110944094
1-(2-ethylbutyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine
CID 111890601
N-(4-methoxy-3-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106053295
1-(3-butoxypropyl)-3-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methylguanidine;hydroiodide
CID 111240492
1-[2-[(3-fluoro-4-methylphenyl)sulfamoyl]ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178998

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide (CID 107491506) is N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide is CCCNCCS(=O)(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide?
The InChIKey is IWWOOPKJEXDDKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2S/c1-3-6-14-7-8-18(16,17)15-11-5-4-10(2)12(13)9-11/h4-5,9,14-15H,3,6-8H2,1-2H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide?
N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide has a molecular weight of 274.36 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-4-methylphenyl)-2-(propylamino)ethanesulfonamide is sourced from PubChem (CID 107491506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).