N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide

C16H16BrFN2O4S — CID 118056020

IUPACN-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESC[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C16H16BrFN2O4S/c1-11(12-7-13(17)9-14(18)8-12)10-19(2)25(23,24)16-6-4-3-5-15(16)20(21)22/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyLXDXSEQHFFOESP-LLVKDONJSA-N
MW431.28 g/mol
LogP3.92
Rot. Bonds6

About N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide

N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 118056020) has the molecular formula C16H16BrFN2O4S and a molecular weight of 431.28 g/mol. Its IUPAC name is N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
PubChem CID118056020
Molecular FormulaC16H16BrFN2O4S
Molecular Weight431.28 g/mol
Exact Mass430.00
IUPAC NameN-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide
SMILESC[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1
InChIInChI=1S/C16H16BrFN2O4S/c1-11(12-7-13(17)9-14(18)8-12)10-19(2)25(23,24)16-6-4-3-5-15(16)20(21)22/h3-9,11H,10H2,1-2H3/t11-/m1/s1
InChIKeyLXDXSEQHFFOESP-LLVKDONJSA-N
XLogP3.92
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-fluorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 172807754
N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 171828790
N-[(2S)-2-amino-2-(3-chlorophenyl)ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 118045765
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024
N-methyl-2-nitro-N-propylbenzenesulfonamide
CID 86867161
[(1R)-1-(4-bromophenyl)-2-[methyl-(2-nitrophenyl)sulfonylamino]ethyl] N-tert-butylcarbamate
CID 172846274
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
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-chloropropyl)-2-fluoro-N-methylbenzenesulfonamide
CID 63397262

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide (CID 118056020) is N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide is C[C@H](CN(C)S(=O)(=O)c1ccccc1[N+](=O)[O-])c1cc(F)cc(Br)c1.
What is the InChIKey of N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is LXDXSEQHFFOESP-LLVKDONJSA-N. The full InChI is InChI=1S/C16H16BrFN2O4S/c1-11(12-7-13(17)9-14(18)8-12)10-19(2)25(23,24)16-6-4-3-5-15(16)20(21)22/h3-9,11H,10H2,1-2H3/t11-/m1/s1.
What are the key properties of N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide?
N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 431.28 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3-bromo-5-fluorophenyl)propyl]-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 118056020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).