4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide

C13H21FN2O3S — CID 107328351

IUPAC4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C13H21FN2O3S/c1-9-6-12(14)7-10(2)13(9)20(18,19)16-5-4-15-8-11(3)17/h6-7,11,15-17H,4-5,8H2,1-3H3
InChIKeyBDLVMGGLZJXZDB-UHFFFAOYSA-N
MW304.39 g/mol
LogP0.69
Rot. Bonds7

About 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide

4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide (PubChem CID 107328351) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide
PubChem CID107328351
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C13H21FN2O3S/c1-9-6-12(14)7-10(2)13(9)20(18,19)16-5-4-15-8-11(3)17/h6-7,11,15-17H,4-5,8H2,1-3H3
InChIKeyBDLVMGGLZJXZDB-UHFFFAOYSA-N
XLogP0.69
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
CID 104593925
3-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-4-methylbenzenesulfonamide
CID 104594019
4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107326821
N-[2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 107326734
3-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-propan-2-ylpropanamide
CID 107327415
2,4,6-trifluoro-N-[(2R)-2-hydroxypropyl]benzenesulfonamide
CID 83030525
4-fluoro-N-(3-hydroxy-4-methoxybutyl)-2,6-dimethylbenzenesulfonamide
CID 106150803
N-(2-bromo-3-methylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107329395
N-[2-(cyclopropylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328278
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 107327408
4-fluoro-2,6-dimethyl-N-octylbenzenesulfonamide
CID 107327354
5-[2-(2-hydroxypropylamino)ethylsulfamoyl]-2-methylbenzamide
CID 104593933

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide (CID 107328351) is 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NCCNCC(C)O.
What is the InChIKey of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide?
The InChIKey is BDLVMGGLZJXZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-9-6-12(14)7-10(2)13(9)20(18,19)16-5-4-15-8-11(3)17/h6-7,11,15-17H,4-5,8H2,1-3H3.
What are the key properties of 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide?
4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 0.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107328351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).