N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide

C14H23FN2O2S — CID 107478266

IUPACN-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C14H23FN2O2S/c1-3-8-16-9-4-5-10-20(18,19)17-13-7-6-12(2)14(15)11-13/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeyQJLHRRWCBQUQAG-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.66
Rot. Bonds9

About N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide

N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 107478266) has the molecular formula C14H23FN2O2S and a molecular weight of 302.42 g/mol. Its IUPAC name is N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID107478266
Molecular FormulaC14H23FN2O2S
Molecular Weight302.42 g/mol
Exact Mass302.15
IUPAC NameN-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ccc(C)c(F)c1
InChIInChI=1S/C14H23FN2O2S/c1-3-8-16-9-4-5-10-20(18,19)17-13-7-6-12(2)14(15)11-13/h6-7,11,16-17H,3-5,8-10H2,1-2H3
InChIKeyQJLHRRWCBQUQAG-UHFFFAOYSA-N
XLogP2.66
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.66
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)-2-(propylamino)ethanesulfonamide
CID 107491506
N-(4-methoxy-3-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106053295
N-(4-bromo-3-fluorophenyl)-4-(ethylamino)butane-1-sulfonamide
CID 106067072
N-(4-ethylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107236784
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
2-(propylamino)-N-(3,4,5-trifluorophenyl)ethanesulfonamide
CID 106056316
N-(3-fluoro-4-methylphenyl)-2-(methanesulfonamido)ethanesulfonamide
CID 47064903
N-(4-bromo-3-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076643
N-(3-bromo-4-methoxyphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106067034
4-(propylamino)-N-(2,3,5-trifluorophenyl)butane-1-sulfonamide
CID 106056266
N-(4-bromo-3-fluorophenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106067092
N-(4-bromo-3-methylphenyl)-2-(propylamino)ethanesulfonamide
CID 114141110

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide (CID 107478266) is N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1ccc(C)c(F)c1.
What is the InChIKey of N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is QJLHRRWCBQUQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S/c1-3-8-16-9-4-5-10-20(18,19)17-13-7-6-12(2)14(15)11-13/h6-7,11,16-17H,3-5,8-10H2,1-2H3.
What are the key properties of N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide?
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 302.42 g/mol, XLogP of 2.66, 9 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)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 107478266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).