N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide

C16H19FN2O2S — CID 174583658

IUPACN-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(-c2cncc(F)c2)c(C)c1
InChIInChI=1S/C16H19FN2O2S/c1-3-4-7-19-22(20,21)15-5-6-16(12(2)8-15)13-9-14(17)11-18-10-13/h5-6,8-11,19H,3-4,7H2,1-2H3
InChIKeyZUOZXGRHHQXCDW-UHFFFAOYSA-N
MW322.41 g/mol
LogP3.27
Rot. Bonds6

About N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide

N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide (PubChem CID 174583658) has the molecular formula C16H19FN2O2S and a molecular weight of 322.41 g/mol. Its IUPAC name is N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide
PubChem CID174583658
Molecular FormulaC16H19FN2O2S
Molecular Weight322.41 g/mol
Exact Mass322.12
IUPAC NameN-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1ccc(-c2cncc(F)c2)c(C)c1
InChIInChI=1S/C16H19FN2O2S/c1-3-4-7-19-22(20,21)15-5-6-16(12(2)8-15)13-9-14(17)11-18-10-13/h5-6,8-11,19H,3-4,7H2,1-2H3
InChIKeyZUOZXGRHHQXCDW-UHFFFAOYSA-N
XLogP3.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.27
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-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
2-N,7-N-dioctadecyl-9-oxofluorene-2,7-disulfonamide
CID 3417830
3-fluoro-N-[3-(methanesulfonamido)propyl]-4-methylbenzenesulfonamide
CID 39634777
N-[3-(dimethylamino)propyl]-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzenesulfonamide
CID 170502375
N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 30170531
5-(butylsulfamoyl)-N,2-dimethylbenzamide
CID 6464049
N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81434541
9-hydroxyimino-2-N,7-N-dioctadecylfluorene-2,7-disulfonamide
CID 21238299
4-fluoro-3-methyl-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120715824
N-[5-(butylamino)-2-pyridinyl]-4-fluoro-3-methylbenzenesulfonamide
CID 113024046
4-cyano-3-methyl-N-octylbenzenesulfonamide
CID 106919852
N-[[3-(5-fluoro-3-pyridinyl)-4-methylphenyl]methyl]propan-1-amine
CID 105408556

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide?
The IUPAC name of N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide (CID 174583658) is N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1ccc(-c2cncc(F)c2)c(C)c1.
What is the InChIKey of N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide?
The InChIKey is ZUOZXGRHHQXCDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2S/c1-3-4-7-19-22(20,21)15-5-6-16(12(2)8-15)13-9-14(17)11-18-10-13/h5-6,8-11,19H,3-4,7H2,1-2H3.
What are the key properties of N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide?
N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide has a molecular weight of 322.41 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(5-fluoro-3-pyridinyl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 174583658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).