3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide

C13H21FN2O2S — CID 63288066

IUPAC3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O2S/c1-3-5-8-16(4-2)19(17,18)12-6-7-13(14)11(9-12)10-15/h6-7,9H,3-5,8,10,15H2,1-2H3
InChIKeyKXVPYLYDSXVZIU-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.10
Rot. Bonds7

About 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide

3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide (PubChem CID 63288066) has the molecular formula C13H21FN2O2S and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
PubChem CID63288066
Molecular FormulaC13H21FN2O2S
Molecular Weight288.39 g/mol
Exact Mass288.13
IUPAC Name3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccc(F)c(CN)c1
InChIInChI=1S/C13H21FN2O2S/c1-3-5-8-16(4-2)19(17,18)12-6-7-13(14)11(9-12)10-15/h6-7,9H,3-5,8,10,15H2,1-2H3
InChIKeyKXVPYLYDSXVZIU-UHFFFAOYSA-N
XLogP2.10
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(aminomethyl)-4-fluorophenyl]sulfonyl-ethylamino]-N,N-dimethylacetamide
CID 63288245
3-(aminomethyl)-N-butyl-N-cyclopropyl-4-fluorobenzenesulfonamide
CID 63288985
3-(aminomethyl)-4-fluoro-N-methyl-N-propylbenzenesulfonamide
CID 63287989
3-(aminomethyl)-4-fluoro-N,N-bis(2-methoxyethyl)benzenesulfonamide
CID 63288206
3-amino-N-butyl-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61111452
3-(aminomethyl)-4-fluoro-N-(2-hydroxyethyl)-N-pentan-3-ylbenzenesulfonamide
CID 63288634
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245
4-[butyl(ethyl)sulfamoyl]benzenesulfonyl fluoride
CID 114791222
N-butyl-3-chloro-4-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 61448131
3-amino-N-[3-(dimethylamino)propyl]-N-ethyl-4-fluorobenzenesulfonamide
CID 102991016
3-amino-N-butyl-4-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61105113
5-(aminomethyl)-N-butyl-N-ethyl-2,3-difluorobenzenesulfonamide
CID 105118929

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide (CID 63288066) is 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1ccc(F)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide?
The InChIKey is KXVPYLYDSXVZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O2S/c1-3-5-8-16(4-2)19(17,18)12-6-7-13(14)11(9-12)10-15/h6-7,9H,3-5,8,10,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide?
3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide has a molecular weight of 288.39 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-butyl-N-ethyl-4-fluorobenzenesulfonamide is sourced from PubChem (CID 63288066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).