2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide

C14H23FN2O3S — CID 106093811

IUPAC2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide
SMILESCCOCC(NS(=O)(=O)c1cc(F)ccc1CN)C(C)C
InChIInChI=1S/C14H23FN2O3S/c1-4-20-9-13(10(2)3)17-21(18,19)14-7-12(15)6-5-11(14)8-16/h5-7,10,13,17H,4,8-9,16H2,1-3H3
InChIKeyQBQKRIWYVJJYGF-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.62
Rot. Bonds8

About 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide

2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide (PubChem CID 106093811) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide
PubChem CID106093811
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide
SMILESCCOCC(NS(=O)(=O)c1cc(F)ccc1CN)C(C)C
InChIInChI=1S/C14H23FN2O3S/c1-4-20-9-13(10(2)3)17-21(18,19)14-7-12(15)6-5-11(14)8-16/h5-7,10,13,17H,4,8-9,16H2,1-3H3
InChIKeyQBQKRIWYVJJYGF-UHFFFAOYSA-N
XLogP1.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-5-fluoro-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 114141046
N-(1-ethoxy-3-methylbutan-2-yl)-2-(hydroxymethyl)benzenesulfonamide
CID 106002518
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-ethylbenzenesulfonamide
CID 106054244
3-(aminomethyl)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068781
4-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)thiophene-2-sulfonamide
CID 106093857
2-chloro-5-cyano-N-(1-ethoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 103270424
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
4-(aminomethyl)-N-(1-methoxy-3-methylbutan-2-yl)-3-methylbenzenesulfonamide
CID 106919463
2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047751
5-(aminomethyl)-N-(1-ethoxypropan-2-yl)-2-fluorobenzenesulfonamide
CID 106054235
3-(aminomethyl)-N-(1-ethoxypropan-2-yl)-4-fluorobenzenesulfonamide
CID 63288410
2-(aminomethyl)-5-fluoro-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 106021137

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide (CID 106093811) is 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide is CCOCC(NS(=O)(=O)c1cc(F)ccc1CN)C(C)C.
What is the InChIKey of 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide?
The InChIKey is QBQKRIWYVJJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-4-20-9-13(10(2)3)17-21(18,19)14-7-12(15)6-5-11(14)8-16/h5-7,10,13,17H,4,8-9,16H2,1-3H3.
What are the key properties of 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide?
2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-(1-ethoxy-3-methylbutan-2-yl)-5-fluorobenzenesulfonamide is sourced from PubChem (CID 106093811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).