2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

C14H23FN2O3S — CID 106016295

IUPAC2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1cccc(F)c1CN
InChIInChI=1S/C14H23FN2O3S/c1-11(2)20-9-4-3-8-17-21(18,19)14-7-5-6-13(15)12(14)10-16/h5-7,11,17H,3-4,8-10,16H2,1-2H3
InChIKeyXZSQNDABFOWEMS-UHFFFAOYSA-N
MW318.41 g/mol
LogP1.77
Rot. Bonds9

About 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide

2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (PubChem CID 106016295) has the molecular formula C14H23FN2O3S and a molecular weight of 318.41 g/mol. Its IUPAC name is 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
PubChem CID106016295
Molecular FormulaC14H23FN2O3S
Molecular Weight318.41 g/mol
Exact Mass318.14
IUPAC Name2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
SMILESCC(C)OCCCCNS(=O)(=O)c1cccc(F)c1CN
InChIInChI=1S/C14H23FN2O3S/c1-11(2)20-9-4-3-8-17-21(18,19)14-7-5-6-13(15)12(14)10-16/h5-7,11,17H,3-4,8-10,16H2,1-2H3
InChIKeyXZSQNDABFOWEMS-UHFFFAOYSA-N
XLogP1.77
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 104919595
2-(aminomethyl)-N-[2-(dimethylsulfamoyl)ethyl]-3-fluorobenzenesulfonamide
CID 106335923
2-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106014448
2-(aminomethyl)-N-(2,2-difluoroethyl)-3-fluorobenzenesulfonamide
CID 115406488
4-(aminomethyl)-2-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106016293
2-(aminomethyl)-3-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 65047751
3-(aminomethyl)-2,4-dichloro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 106077482
N-(5-amino-4-methylpentyl)-2-fluorobenzenesulfonamide
CID 106154282
3-amino-5-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006576
4-fluoro-3-(hydroxymethyl)-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106014466
3-(aminomethyl)-4-chloro-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106094494
4-hydroxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106011750

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The IUPAC name of 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide (CID 106016295) is 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide.
What is the SMILES notation for 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The canonical SMILES for 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide is CC(C)OCCCCNS(=O)(=O)c1cccc(F)c1CN.
What is the InChIKey of 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
The InChIKey is XZSQNDABFOWEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O3S/c1-11(2)20-9-4-3-8-17-21(18,19)14-7-5-6-13(15)12(14)10-16/h5-7,11,17H,3-4,8-10,16H2,1-2H3.
What are the key properties of 2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide?
2-(aminomethyl)-3-fluoro-N-(4-propan-2-yloxybutyl)benzenesulfonamide has a molecular weight of 318.41 g/mol, XLogP of 1.77, 9 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-(4-propan-2-yloxybutyl)benzenesulfonamide is sourced from PubChem (CID 106016295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).