N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

C15H16BrClFN3O4S — CID 90190650

IUPACN-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCN(C[C@H](N)c1ccc(F)c(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C15H15BrFN3O4S.ClH/c1-19(9-15(18)10-2-7-14(17)13(16)8-10)25(23,24)12-5-3-11(4-6-12)20(21)22;/h2-8,15H,9,18H2,1H3;1H/t15-;/m0./s1
InChIKeyZWQPJWGOBACHCC-RSAXXLAASA-N
MW468.73 g/mol
LogP3.24
Rot. Bonds6

About N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride

N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (PubChem CID 90190650) has the molecular formula C15H16BrClFN3O4S and a molecular weight of 468.73 g/mol. Its IUPAC name is N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
PubChem CID90190650
Molecular FormulaC15H16BrClFN3O4S
Molecular Weight468.73 g/mol
Exact Mass466.97
IUPAC NameN-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride
SMILESCN(C[C@H](N)c1ccc(F)c(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl
InChIInChI=1S/C15H15BrFN3O4S.ClH/c1-19(9-15(18)10-2-7-14(17)13(16)8-10)25(23,24)12-5-3-11(4-6-12)20(21)22;/h2-8,15H,9,18H2,1H3;1H/t15-;/m0./s1
InChIKeyZWQPJWGOBACHCC-RSAXXLAASA-N
XLogP3.24
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.73
LogP ≤ 53.24
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-bromo-4-fluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide
CID 90190067
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
N-[2-amino-2-[4-(trifluoromethyl)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 77175397
N-[2-amino-2-[3-chloro-4-(trifluoromethoxy)phenyl]ethyl]-N-methyl-4-nitrobenzenesulfonamide
CID 66714340
N-[(2S)-2-amino-2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-4-nitro-N-propan-2-ylbenzenesulfonamide;hydrochloride
CID 90190489
N-[(2S)-2-amino-2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90189929
N-[(2,4-difluorophenyl)methyl]-N-methyl-4-nitrobenzenesulfonamide
CID 31818110
N-[(2R)-2-amino-2-(2,4,5-trifluorophenyl)ethyl]-N-ethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 90190057
1-(3-bromo-4-fluorophenyl)-2-(4-nitrophenyl)ethanol
CID 107957861
N-(3-amino-4-methylpentyl)-3-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 119992402
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride (CID 90190650) is N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is CN(C[C@H](N)c1ccc(F)c(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.Cl.
What is the InChIKey of N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
The InChIKey is ZWQPJWGOBACHCC-RSAXXLAASA-N. The full InChI is InChI=1S/C15H15BrFN3O4S.ClH/c1-19(9-15(18)10-2-7-14(17)13(16)8-10)25(23,24)12-5-3-11(4-6-12)20(21)22;/h2-8,15H,9,18H2,1H3;1H/t15-;/m0./s1.
What are the key properties of N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride?
N-[(2R)-2-amino-2-(3-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride has a molecular weight of 468.73 g/mol, XLogP of 3.24, 6 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-bromo-4-fluorophenyl)ethyl]-N-methyl-4-nitrobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 90190650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).