N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide

C16H17BrFN3O4S — CID 90190067

IUPACN-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(C[C@@H](N)c1ccc(F)c(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17BrFN3O4S/c1-2-20(10-16(19)11-3-8-15(18)14(17)9-11)26(24,25)13-6-4-12(5-7-13)21(22)23/h3-9,16H,2,10,19H2,1H3/t16-/m1/s1
InChIKeyLEBWFGCJXVCHDT-MRXNPFEDSA-N
MW446.30 g/mol
LogP3.21
Rot. Bonds7

About N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide

N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide (PubChem CID 90190067) has the molecular formula C16H17BrFN3O4S and a molecular weight of 446.30 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
PubChem CID90190067
Molecular FormulaC16H17BrFN3O4S
Molecular Weight446.30 g/mol
Exact Mass445.01
IUPAC NameN-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
SMILESCCN(C[C@@H](N)c1ccc(F)c(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H17BrFN3O4S/c1-2-20(10-16(19)11-3-8-15(18)14(17)9-11)26(24,25)13-6-4-12(5-7-13)21(22)23/h3-9,16H,2,10,19H2,1H3/t16-/m1/s1
InChIKeyLEBWFGCJXVCHDT-MRXNPFEDSA-N
XLogP3.21
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.30
LogP ≤ 53.21
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-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190650
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190057
N-[(2R)-2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190285
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-[2-amino-2-(3-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66716549
N-[(2S)-2-amino-2-(4-chloro-3-methylphenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 90190180
1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
CID 107957861
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide (CID 90190067) is N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide is CCN(C[C@@H](N)c1ccc(F)c(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
The InChIKey is LEBWFGCJXVCHDT-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17BrFN3O4S/c1-2-20(10-16(19)11-3-8-15(18)14(17)9-11)26(24,25)13-6-4-12(5-7-13)21(22)23/h3-9,16H,2,10,19H2,1H3/t16-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide?
N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide has a molecular weight of 446.30 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide is sourced from PubChem (CID 90190067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).