3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide

C13H21FN2O3S — CID 81435429

IUPAC3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1cc(C)c(F)c(CN)c1
InChIInChI=1S/C13H21FN2O3S/c1-10-7-12(8-11(9-15)13(10)14)20(17,18)16(2)5-4-6-19-3/h7-8H,4-6,9,15H2,1-3H3
InChIKeyPGVFRVGKYXLMSV-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.25
Rot. Bonds7

About 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide

3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide (PubChem CID 81435429) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
PubChem CID81435429
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide
SMILESCOCCCN(C)S(=O)(=O)c1cc(C)c(F)c(CN)c1
InChIInChI=1S/C13H21FN2O3S/c1-10-7-12(8-11(9-15)13(10)14)20(17,18)16(2)5-4-6-19-3/h7-8H,4-6,9,15H2,1-3H3
InChIKeyPGVFRVGKYXLMSV-UHFFFAOYSA-N
XLogP1.25
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 81457692
3-(aminomethyl)-4-fluoro-5-methyl-N,N-dipropylbenzenesulfonamide
CID 81435108
N-[3-(dimethylamino)propyl]-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81427216
3-(chloromethyl)-4-fluoro-N,5-dimethyl-N-pentylbenzenesulfonamide
CID 81435105
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81428100
4-hydrazinyl-N-(3-methoxypropyl)-N,2,6-trimethylbenzenesulfonamide
CID 107327994
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluoro-5-methylbenzenesulfonamide
CID 81427943
3-(aminomethyl)-4-chloro-N-[3-(dimethylamino)propyl]-5-fluoro-N-methylbenzenesulfonamide
CID 81450859
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112666946
2-fluoro-N-(3-methoxypropyl)-N,3-dimethyl-5-sulfamoylbenzamide
CID 81482028
N-cyclopropyl-4-fluoro-3-(hydroxymethyl)-N-(2-methoxyethyl)-5-methylbenzenesulfonamide
CID 81427065
3-fluoro-5-[3-methoxypropyl(methyl)sulfamoyl]-4-methylbenzoic acid
CID 63008006

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide (CID 81435429) is 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide is COCCCN(C)S(=O)(=O)c1cc(C)c(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide?
The InChIKey is PGVFRVGKYXLMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-10-7-12(8-11(9-15)13(10)14)20(17,18)16(2)5-4-6-19-3/h7-8H,4-6,9,15H2,1-3H3.
What are the key properties of 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide?
3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-fluoro-N-(3-methoxypropyl)-N,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 81435429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).