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

C12H18FNO3S — CID 81434541

IUPACN-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C)c(F)c(CO)c1
InChIInChI=1S/C12H18FNO3S/c1-3-4-5-14-18(16,17)11-6-9(2)12(13)10(7-11)8-15/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyLMGCSPUFHFFTKV-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.70
Rot. Bonds6

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

N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide (PubChem CID 81434541) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
PubChem CID81434541
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC NameN-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
SMILESCCCCNS(=O)(=O)c1cc(C)c(F)c(CO)c1
InChIInChI=1S/C12H18FNO3S/c1-3-4-5-14-18(16,17)11-6-9(2)12(13)10(7-11)8-15/h6-7,14-15H,3-5,8H2,1-2H3
InChIKeyLMGCSPUFHFFTKV-UHFFFAOYSA-N
XLogP1.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.70
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

3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 81435112
4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
N-cyclopentyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81435941
2-fluoro-5-(5-hydroxypentylsulfamoyl)-3-methylbenzoic acid
CID 107316643
3-amino-N-butyl-5-fluoro-4-methylbenzenesulfonamide
CID 116791407
3-amino-4-fluoro-N-[3-(2-hydroxyethoxy)propyl]-5-methylbenzenesulfonamide
CID 106308683
N-(3-aminobutyl)-4-fluoro-3,5-dimethylbenzenesulfonamide
CID 119972485
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 81434620
4-fluoro-3-methyl-5-(methylaminomethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81428139
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 81435406
5-[(4-amino-4-oxobutyl)sulfamoyl]-2-fluoro-3-methylbenzoic acid
CID 81426384
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891312

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
The IUPAC name of N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide (CID 81434541) is N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide.
What is the SMILES notation for N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
The canonical SMILES for N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide is CCCCNS(=O)(=O)c1cc(C)c(F)c(CO)c1.
What is the InChIKey of N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
The InChIKey is LMGCSPUFHFFTKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-3-4-5-14-18(16,17)11-6-9(2)12(13)10(7-11)8-15/h6-7,14-15H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide?
N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide has a molecular weight of 275.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide is sourced from PubChem (CID 81434541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).