2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

C13H16F3NO3S — CID 103858682

IUPAC2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CO)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3NO3S/c14-9-5-6-11(13(16)12(9)15)21(19,20)17-10-4-2-1-3-8(10)7-18/h5-6,8,10,17-18H,1-4,7H2
InChIKeyFQNHIGFYFKJOHK-UHFFFAOYSA-N
MW323.34 g/mol
LogP1.93
Rot. Bonds4

About 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide

2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (PubChem CID 103858682) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
PubChem CID103858682
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC Name2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCCCC1CO)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H16F3NO3S/c14-9-5-6-11(13(16)12(9)15)21(19,20)17-10-4-2-1-3-8(10)7-18/h5-6,8,10,17-18H,1-4,7H2
InChIKeyFQNHIGFYFKJOHK-UHFFFAOYSA-N
XLogP1.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[(1R,2R)-2-aminocyclohexyl]-2,3,4-trifluorobenzenesulfonamide
CID 93453513
2-[(2,3,4-trifluorophenyl)sulfonylamino]cyclohexane-1-carboxamide
CID 71854613
2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836039
3-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 103836072
2-chloro-5-fluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 103815165
5-chloro-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 103815189
2-bromo-N-[(1R,2S)-2-(hydroxymethyl)cyclohexyl]benzenesulfonamide
CID 90314044
4-amino-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 106358885
2-amino-N-[2-(hydroxymethyl)cyclohexyl]-4-methylbenzenesulfonamide
CID 106358830
3-amino-5-chloro-2-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 106358771
N-[2-(hydroxymethyl)cyclopentyl]-2,4-dimethylbenzenesulfonamide
CID 103835923
3-fluoro-N-[2-(hydroxymethyl)cyclohexyl]pyridine-2-sulfonamide
CID 106360576

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The IUPAC name of 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide (CID 103858682) is 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The canonical SMILES for 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCCCC1CO)c1ccc(F)c(F)c1F.
What is the InChIKey of 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
The InChIKey is FQNHIGFYFKJOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c14-9-5-6-11(13(16)12(9)15)21(19,20)17-10-4-2-1-3-8(10)7-18/h5-6,8,10,17-18H,1-4,7H2.
What are the key properties of 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide?
2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide has a molecular weight of 323.34 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trifluoro-N-[2-(hydroxymethyl)cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 103858682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).