N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide

C12H17F3N2O2S — CID 63888397

IUPACN-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H17F3N2O2S/c1-3-12(4-2,7-16)17-20(18,19)9-6-5-8(13)10(14)11(9)15/h5-6,17H,3-4,7,16H2,1-2H3
InChIKeyOSLHIHZKBBDUNP-UHFFFAOYSA-N
MW310.34 g/mol
LogP1.90
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide

N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide (PubChem CID 63888397) has the molecular formula C12H17F3N2O2S and a molecular weight of 310.34 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide
PubChem CID63888397
Molecular FormulaC12H17F3N2O2S
Molecular Weight310.34 g/mol
Exact Mass310.10
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide
SMILESCCC(CC)(CN)NS(=O)(=O)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H17F3N2O2S/c1-3-12(4-2,7-16)17-20(18,19)9-6-5-8(13)10(14)11(9)15/h5-6,17H,3-4,7,16H2,1-2H3
InChIKeyOSLHIHZKBBDUNP-UHFFFAOYSA-N
XLogP1.90
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide;hydrochloride
CID 120710325
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide
CID 63888195
N-[3-(aminomethyl)pentan-3-yl]-4-chloro-2-fluorobenzenesulfonamide;hydrochloride
CID 119981346
N-(1-amino-2,3-dimethylbutan-2-yl)-2,3,4-trifluorobenzenesulfonamide
CID 115310595
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3-methylbenzenesulfonamide;hydrochloride
CID 119981313
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-2-nitrobenzenesulfonamide
CID 115752420
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-methylbenzenesulfonamide
CID 63888396
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119981261
N-[3-(aminomethyl)pentan-3-yl]benzenesulfonamide;hydrochloride
CID 119981214
2-amino-4-chloro-N-(3-ethylpentan-3-yl)benzenesulfonamide
CID 65039815
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 63887807
N-[3-(aminomethyl)pentan-3-yl]-3-chloro-2-methylbenzenesulfonamide
CID 63887407

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide (CID 63888397) is N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide is CCC(CC)(CN)NS(=O)(=O)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide?
The InChIKey is OSLHIHZKBBDUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2S/c1-3-12(4-2,7-16)17-20(18,19)9-6-5-8(13)10(14)11(9)15/h5-6,17H,3-4,7,16H2,1-2H3.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide?
N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide has a molecular weight of 310.34 g/mol, XLogP of 1.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2,3,4-trifluorobenzenesulfonamide is sourced from PubChem (CID 63888397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).