4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C14H22FNO4S — CID 106014466

IUPAC4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(F)c(CO)c1
InChIInChI=1S/C14H22FNO4S/c1-11(2)20-8-4-3-7-16-21(18,19)13-5-6-14(15)12(9-13)10-17/h5-6,9,11,16-17H,3-4,7-8,10H2,1-2H3
InChIKeySDCWWEHBJBQSPG-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.80
Rot. Bonds9

About 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 106014466) has the molecular formula C14H22FNO4S and a molecular weight of 319.40 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID106014466
Molecular FormulaC14H22FNO4S
Molecular Weight319.40 g/mol
Exact Mass319.13
IUPAC Name4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1ccc(F)c(CO)c1
InChIInChI=1S/C14H22FNO4S/c1-11(2)20-8-4-3-7-16-21(18,19)13-5-6-14(15)12(9-13)10-17/h5-6,9,11,16-17H,3-4,7-8,10H2,1-2H3
InChIKeySDCWWEHBJBQSPG-UHFFFAOYSA-N
XLogP1.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106014448
4-chloro-N-[2-fluoro-4-(3-propan-2-yloxypropylsulfamoyl)phenyl]benzamide
CID 18892698
4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147125
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616
3-amino-5-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006576
3-(aminomethyl)-4-fluoro-N-(5-methylhexyl)benzenesulfonamide
CID 115325164
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383
4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
3-cyano-4-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 104600681
6-hydrazinyl-N-(4-propan-2-yloxybutyl)pyridine-3-sulfonamide
CID 106012409

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 106014466) is 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide is CC(C)OCCCCNS(=O)(=O)c1ccc(F)c(CO)c1.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is SDCWWEHBJBQSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO4S/c1-11(2)20-8-4-3-7-16-21(18,19)13-5-6-14(15)12(9-13)10-17/h5-6,9,11,16-17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 319.40 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 106014466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).