2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

C13H19FN2O3S — CID 102861412

IUPAC2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNCc1c(F)cccc1S(=O)(=O)N(CCO)C1CCC1
InChIInChI=1S/C13H19FN2O3S/c14-12-5-2-6-13(11(12)9-15)20(18,19)16(7-8-17)10-3-1-4-10/h2,5-6,10,17H,1,3-4,7-9,15H2
InChIKeyNYDFHRUHWFUKOZ-UHFFFAOYSA-N
MW302.37 g/mol
LogP0.82
Rot. Bonds6

About 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide

2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (PubChem CID 102861412) has the molecular formula C13H19FN2O3S and a molecular weight of 302.37 g/mol. Its IUPAC name is 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
PubChem CID102861412
Molecular FormulaC13H19FN2O3S
Molecular Weight302.37 g/mol
Exact Mass302.11
IUPAC Name2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
SMILESNCc1c(F)cccc1S(=O)(=O)N(CCO)C1CCC1
InChIInChI=1S/C13H19FN2O3S/c14-12-5-2-6-13(11(12)9-15)20(18,19)16(7-8-17)10-3-1-4-10/h2,5-6,10,17H,1,3-4,7-9,15H2
InChIKeyNYDFHRUHWFUKOZ-UHFFFAOYSA-N
XLogP0.82
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577535
N-cyclopropyl-2,6-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577670
2-amino-N-cyclobutyl-6-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102859154
N-cyclobutyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675891
2,3-dichloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577659
2-[cyclobutyl(2-hydroxyethyl)sulfamoyl]benzenecarbothioamide
CID 102862565
3-[cyclobutyl(2-hydroxyethyl)sulfamoyl]-4-fluorobenzoic acid
CID 102861058
N-cyclopropyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577623
4-bromo-N-cyclobutyl-2-fluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675823
2-chloro-N-cyclopropyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 43577489
2-(aminomethyl)-3-fluoro-N-(5-hydroxypentyl)-N-methylbenzenesulfonamide
CID 107198959
3-[cyclopropyl-(2-fluorophenyl)sulfonylamino]-N'-hydroxypropanimidamide
CID 76911739

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide (CID 102861412) is 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is NCc1c(F)cccc1S(=O)(=O)N(CCO)C1CCC1.
What is the InChIKey of 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
The InChIKey is NYDFHRUHWFUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O3S/c14-12-5-2-6-13(11(12)9-15)20(18,19)16(7-8-17)10-3-1-4-10/h2,5-6,10,17H,1,3-4,7-9,15H2.
What are the key properties of 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide?
2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide has a molecular weight of 302.37 g/mol, XLogP of 0.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-cyclobutyl-3-fluoro-N-(2-hydroxyethyl)benzenesulfonamide is sourced from PubChem (CID 102861412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).