2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

C13H21FN2O3S — CID 65047751

IUPAC2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cccc(F)c1CN)C(C)C
InChIInChI=1S/C13H21FN2O3S/c1-9(2)12(8-19-3)16-20(17,18)13-6-4-5-11(14)10(13)7-15/h4-6,9,12,16H,7-8,15H2,1-3H3
InChIKeyPWRNWBVWNUEPON-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.23
Rot. Bonds7

About 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide

2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (PubChem CID 65047751) has the molecular formula C13H21FN2O3S and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
PubChem CID65047751
Molecular FormulaC13H21FN2O3S
Molecular Weight304.39 g/mol
Exact Mass304.13
IUPAC Name2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
SMILESCOCC(NS(=O)(=O)c1cccc(F)c1CN)C(C)C
InChIInChI=1S/C13H21FN2O3S/c1-9(2)12(8-19-3)16-20(17,18)13-6-4-5-11(14)10(13)7-15/h4-6,9,12,16H,7-8,15H2,1-3H3
InChIKeyPWRNWBVWNUEPON-UHFFFAOYSA-N
XLogP1.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyano-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65049476
3-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047904
3-(aminomethyl)-2,4-difluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 106057064
2-(3-aminoprop-1-ynyl)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65048193
3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068781
2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016295
2-(aminomethyl)-3-fluoro-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79357983
2-(aminomethyl)-N-(2,2-difluoroethyl)-3-fluorobenzenesulfonamide
CID 115406488
N-(1-amino-3-methylbutan-2-yl)-3-fluoro-2-nitrobenzenesulfonamide
CID 115993170
1-[4-(aminomethyl)phenyl]-N-(1-methoxy-3-methylbutan-2-yl)methanesulfonamide
CID 65047605
4-(2-aminoethoxy)-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068700
4-amino-2-methoxy-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65050020

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide (CID 65047751) is 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is COCC(NS(=O)(=O)c1cccc(F)c1CN)C(C)C.
What is the InChIKey of 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
The InChIKey is PWRNWBVWNUEPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O3S/c1-9(2)12(8-19-3)16-20(17,18)13-6-4-5-11(14)10(13)7-15/h4-6,9,12,16H,7-8,15H2,1-3H3.
What are the key properties of 2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide?
2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide has a molecular weight of 304.39 g/mol, XLogP of 1.23, 7 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-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide is sourced from PubChem (CID 65047751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).