N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride

C16H17ClF3N3O4S — CID 90190057

IUPACN-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN(C[C@H](N)c1cc(F)c(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C16H16F3N3O4S.ClH/c1-2-21(9-16(20)12-7-14(18)15(19)8-13(12)17)27(25,26)11-5-3-10(4-6-11)22(23)24;/h3-8,16H,2,9,20H2,1H3;1H/t16-;/m0./s1
InChIKeyXCNJGDBIIAWJMS-NTISSMGPSA-N
MW439.84 g/mol
LogP3.14
Rot. Bonds7

About N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride

N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 90190057) has the molecular formula C16H17ClF3N3O4S and a molecular weight of 439.84 g/mol. Its IUPAC name is N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID90190057
Molecular FormulaC16H17ClF3N3O4S
Molecular Weight439.84 g/mol
Exact Mass439.06
IUPAC NameN-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCCN(C[C@H](N)c1cc(F)c(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C16H16F3N3O4S.ClH/c1-2-21(9-16(20)12-7-14(18)15(19)8-13(12)17)27(25,26)11-5-3-10(4-6-11)22(23)24;/h3-8,16H,2,9,20H2,1H3;1H/t16-;/m0./s1
InChIKeyXCNJGDBIIAWJMS-NTISSMGPSA-N
XLogP3.14
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.84
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190285
N-(2-aminoethyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 165493951
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
(2R)-2-amino-2-(2-fluoro-4-nitrophenyl)ethanol
CID 66514219
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-ethyl-2-fluoro-N-(2-hydroxyethyl)-5-nitrobenzenesulfonamide
CID 54878677
N-ethyl-4-nitro-N-pentan-3-ylbenzenesulfonamide
CID 142401985
N-ethyl-3,4-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 54879245

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride (CID 90190057) is N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride is CCN(C[C@H](N)c1cc(F)c(F)cc1F)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is XCNJGDBIIAWJMS-NTISSMGPSA-N. The full InChI is InChI=1S/C16H16F3N3O4S.ClH/c1-2-21(9-16(20)12-7-14(18)15(19)8-13(12)17)27(25,26)11-5-3-10(4-6-11)22(23)24;/h3-8,16H,2,9,20H2,1H3;1H/t16-;/m0./s1.
What are the key properties of N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride?
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 439.84 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 90190057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).