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

C15H15BrFN3O4S — CID 172807754

IUPACN-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C[C@@H](N)c1cccc(Br)c1F)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrFN3O4S/c1-19(9-12(18)10-5-4-6-11(16)15(10)17)25(23,24)14-8-3-2-7-13(14)20(21)22/h2-8,12H,9,18H2,1H3/t12-/m1/s1
InChIKeyRTCGCPBHLYJIMU-GFCCVEGCSA-N
MW432.27 g/mol
LogP2.82
Rot. Bonds6

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

N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 172807754) has the molecular formula C15H15BrFN3O4S and a molecular weight of 432.27 g/mol. Its IUPAC name is N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID172807754
Molecular FormulaC15H15BrFN3O4S
Molecular Weight432.27 g/mol
Exact Mass431.00
IUPAC NameN-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESCN(C[C@@H](N)c1cccc(Br)c1F)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H15BrFN3O4S/c1-19(9-12(18)10-5-4-6-11(16)15(10)17)25(23,24)14-8-3-2-7-13(14)20(21)22/h2-8,12H,9,18H2,1H3/t12-/m1/s1
InChIKeyRTCGCPBHLYJIMU-GFCCVEGCSA-N
XLogP2.82
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 52.82
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-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118056020
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
(1R)-1-(3-bromo-2-fluorophenyl)-2-fluoroethanamine
CID 124707209
N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 171828790
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
dilithium bis(3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoate)
CID 143840755
3-methoxy-4-[methyl-(2-nitrophenyl)sulfonylamino]butanoic acid
CID 59620493
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N-(3-amino-2,2-dimethylpropyl)-3-bromo-2-fluoro-N-methylbenzenesulfonamide
CID 120712222
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide (CID 172807754) is N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is CN(C[C@@H](N)c1cccc(Br)c1F)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is RTCGCPBHLYJIMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H15BrFN3O4S/c1-19(9-12(18)10-5-4-6-11(16)15(10)17)25(23,24)14-8-3-2-7-13(14)20(21)22/h2-8,12H,9,18H2,1H3/t12-/m1/s1.
What are the key properties of N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[(2S)-2-amino-2-(3-bromo-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 432.27 g/mol, XLogP of 2.82, 6 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-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 172807754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).