N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide

C17H17F4N3O4S — CID 90190285

IUPACN-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(C[C@H](N)c1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17F4N3O4S/c1-2-23(29(27,28)15-5-3-14(4-6-15)24(25)26)10-16(22)11-7-12(17(19,20)21)9-13(18)8-11/h3-9,16H,2,10,22H2,1H3/t16-/m0/s1
InChIKeyRHLCRAKWPPRUTF-INIZCTEOSA-N
MW435.40 g/mol
LogP3.46
Rot. Bonds7

About N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide

N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 90190285) has the molecular formula C17H17F4N3O4S and a molecular weight of 435.40 g/mol. Its IUPAC name is N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID90190285
Molecular FormulaC17H17F4N3O4S
Molecular Weight435.40 g/mol
Exact Mass435.09
IUPAC NameN-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(C[C@H](N)c1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17F4N3O4S/c1-2-23(29(27,28)15-5-3-14(4-6-15)24(25)26)10-16(22)11-7-12(17(19,20)21)9-13(18)8-11/h3-9,16H,2,10,22H2,1H3/t16-/m0/s1
InChIKeyRHLCRAKWPPRUTF-INIZCTEOSA-N
XLogP3.46
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190057
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
N-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
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
N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66714340
4-amino-N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 170459200
N,N-diethyl-3-(trifluoromethyl)benzenesulfonamide
CID 5088839
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide (CID 90190285) is N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide is CCN(C[C@H](N)c1cc(F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is RHLCRAKWPPRUTF-INIZCTEOSA-N. The full InChI is InChI=1S/C17H17F4N3O4S/c1-2-23(29(27,28)15-5-3-14(4-6-15)24(25)26)10-16(22)11-7-12(17(19,20)21)9-13(18)8-11/h3-9,16H,2,10,22H2,1H3/t16-/m0/s1.
What are the key properties of N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 435.40 g/mol, XLogP of 3.46, 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-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90190285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).