5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

C11H12ClF4NO3S — CID 115522646

IUPAC5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cc(Cl)cc(CO)c1F
InChIInChI=1S/C11H12ClF4NO3S/c12-8-4-7(6-18)10(13)9(5-8)21(19,20)17-3-1-2-11(14,15)16/h4-5,17-18H,1-3,6H2
InChIKeyKWBZJGGVYVLOHC-UHFFFAOYSA-N
MW349.73 g/mol
LogP2.59
Rot. Bonds6

About 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide

5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (PubChem CID 115522646) has the molecular formula C11H12ClF4NO3S and a molecular weight of 349.73 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
PubChem CID115522646
Molecular FormulaC11H12ClF4NO3S
Molecular Weight349.73 g/mol
Exact Mass349.02
IUPAC Name5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
SMILESO=S(=O)(NCCCC(F)(F)F)c1cc(Cl)cc(CO)c1F
InChIInChI=1S/C11H12ClF4NO3S/c12-8-4-7(6-18)10(13)9(5-8)21(19,20)17-3-1-2-11(14,15)16/h4-5,17-18H,1-3,6H2
InChIKeyKWBZJGGVYVLOHC-UHFFFAOYSA-N
XLogP2.59
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 52.59
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

2-chloro-5-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide
CID 115522640
N-butyl-5-chloro-3-(hydroxymethyl)-2-methylbenzenesulfonamide
CID 82891312
5-chloro-2-fluoro-3-(hydroxymethyl)-N-[(1-methylsulfanylcyclobutyl)methyl]benzenesulfonamide
CID 106000824
2,5-dichloro-3-(3,3,3-trifluoropropylsulfamoyl)benzoic acid
CID 63225908
5-chloro-2-fluoro-3-(2-hydroxyethylsulfamoyl)benzoic acid
CID 43498357
4-chloro-3-fluoro-5-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457911
5-chloro-3-(hydroxymethyl)-2-methyl-N-(5-methylhexyl)benzenesulfonamide
CID 82878621
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114551650
2-bromo-4-(hydroxymethyl)-N-(5,5,5-trifluoropentyl)benzenesulfonamide
CID 115522718
5-chloro-3-(hydroxymethyl)-2-methyl-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 106295804
5-chloro-2-fluoro-3-(4-methylpentylsulfamoyl)benzoic acid
CID 61044021

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide (CID 115522646) is 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is O=S(=O)(NCCCC(F)(F)F)c1cc(Cl)cc(CO)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
The InChIKey is KWBZJGGVYVLOHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF4NO3S/c12-8-4-7(6-18)10(13)9(5-8)21(19,20)17-3-1-2-11(14,15)16/h4-5,17-18H,1-3,6H2.
What are the key properties of 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide?
5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide has a molecular weight of 349.73 g/mol, XLogP of 2.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3-(hydroxymethyl)-N-(4,4,4-trifluorobutyl)benzenesulfonamide is sourced from PubChem (CID 115522646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).