2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide

C13H21FN2O3S — CID 107198959

IUPAC2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(F)c1CN
InChIInChI=1S/C13H21FN2O3S/c1-16(8-3-2-4-9-17)20(18,19)13-7-5-6-12(14)11(13)10-15/h5-7,17H,2-4,8-10,15H2,1H3
InChIKeyLZJXAMCNGVVXGF-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.07
Rot. Bonds8

About 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide

2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide (PubChem CID 107198959) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
PubChem CID107198959
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
SMILESCN(CCCCCO)S(=O)(=O)c1cccc(F)c1CN
InChIInChI=1S/C13H21FN2O3S/c1-16(8-3-2-4-9-17)20(18,19)13-7-5-6-12(14)11(13)10-15/h5-7,17H,2-4,8-10,15H2,1H3
InChIKeyLZJXAMCNGVVXGF-UHFFFAOYSA-N
XLogP1.07
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.07
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

2-amino-3-fluoro-N-(3-hydroxypropyl)-N-methylbenzenesulfonamide
CID 114230052
3-fluoro-N-(5-hydroxypentyl)-N-methyl-2-nitrobenzenesulfonamide
CID 107199107
2-(aminomethyl)-N-(2-ethoxyethyl)-3-fluoro-N-methylbenzenesulfonamide
CID 81058611
3-amino-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197542
2-amino-4-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107197608
2-amino-N-(5-hydroxypentyl)-N-methylpyridine-3-sulfonamide
CID 107197602
5-amino-4-fluoro-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107197641
2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102861412
3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 103924550
4-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198936
5-(aminomethyl)-N-(5-hydroxypentyl)-N,2-dimethylbenzenesulfonamide
CID 107198947
3-amino-4-fluoro-N-(5-hydroxypentyl)-N,2,6-trimethylbenzenesulfonamide
CID 107326329

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide (CID 107198959) is 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide is CN(CCCCCO)S(=O)(=O)c1cccc(F)c1CN.
What is the InChIKey of 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
The InChIKey is LZJXAMCNGVVXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-16(8-3-2-4-9-17)20(18,19)13-7-5-6-12(14)11(13)10-15/h5-7,17H,2-4,8-10,15H2,1H3.
What are the key properties of 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide?
2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 107198959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).