N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

C10H13ClF4N2O2S — CID 91659841

IUPACN-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H12F4N2O2S.ClH/c11-8-3-2-7(10(12,13)14)6-9(8)19(17,18)16-5-1-4-15;/h2-3,6,16H,1,4-5,15H2;1H
InChIKeyJHAYCZZVSZGXAL-UHFFFAOYSA-N
MW336.74 g/mol
LogP1.89
Rot. Bonds5

About N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride

N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (PubChem CID 91659841) has the molecular formula C10H13ClF4N2O2S and a molecular weight of 336.74 g/mol. Its IUPAC name is N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
PubChem CID91659841
Molecular FormulaC10H13ClF4N2O2S
Molecular Weight336.74 g/mol
Exact Mass336.03
IUPAC NameN-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride
SMILESCl.NCCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C10H12F4N2O2S.ClH/c11-8-3-2-7(10(12,13)14)6-9(8)19(17,18)16-5-1-4-15;/h2-3,6,16H,1,4-5,15H2;1H
InChIKeyJHAYCZZVSZGXAL-UHFFFAOYSA-N
XLogP1.89
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride (CID 91659841) is N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is Cl.NCCCNS(=O)(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
The InChIKey is JHAYCZZVSZGXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2S.ClH/c11-8-3-2-7(10(12,13)14)6-9(8)19(17,18)16-5-1-4-15;/h2-3,6,16H,1,4-5,15H2;1H.
What are the key properties of N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride?
N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride has a molecular weight of 336.74 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-2-fluoro-5-(trifluoromethyl)benzenesulfonamide;hydrochloride is sourced from PubChem (CID 91659841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).