2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide

C14H14BrFN2O2S — CID 107869105

IUPAC2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1N)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-9(10-2-4-11(15)5-3-10)18-21(19,20)14-7-6-12(16)8-13(14)17/h2-9,18H,17H2,1H3/t9-/m0/s1
InChIKeyVRKBWQDVDLUMDW-VIFPVBQESA-N
MW373.25 g/mol
LogP3.21
Rot. Bonds4

About 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide

2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide (PubChem CID 107869105) has the molecular formula C14H14BrFN2O2S and a molecular weight of 373.25 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
PubChem CID107869105
Molecular FormulaC14H14BrFN2O2S
Molecular Weight373.25 g/mol
Exact Mass371.99
IUPAC Name2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
SMILESC[C@H](NS(=O)(=O)c1ccc(F)cc1N)c1ccc(Br)cc1
InChIInChI=1S/C14H14BrFN2O2S/c1-9(10-2-4-11(15)5-3-10)18-21(19,20)14-7-6-12(16)8-13(14)17/h2-9,18H,17H2,1H3/t9-/m0/s1
InChIKeyVRKBWQDVDLUMDW-VIFPVBQESA-N
XLogP3.21
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-4-fluoro-N-[1-(4-methylphenyl)ethyl]benzenesulfonamide
CID 61126468
2-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide
CID 107868985
N-[1-(4-bromophenyl)ethyl]-2-chloro-4-fluorobenzenesulfonamide
CID 3463854
4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
4-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868868
2-amino-N-[1-(4-chlorophenyl)ethyl]-5-fluorobenzenesulfonamide
CID 61106700
5-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-2-methylbenzenesulfonamide
CID 107869104
5-bromo-N-[1-(4-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 78665680
2-bromo-N-[1-(4-bromophenyl)ethyl]-4-methylbenzenesulfonamide
CID 60732136
N-[1-(4-chlorophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 3816054
N-[1-(3-aminophenyl)ethyl]-2-bromo-4-fluorobenzenesulfonamide
CID 60822658
N-[1-(4-tert-butylphenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 22772322

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide?
The IUPAC name of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide (CID 107869105) is 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide?
The canonical SMILES for 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide is C[C@H](NS(=O)(=O)c1ccc(F)cc1N)c1ccc(Br)cc1.
What is the InChIKey of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide?
The InChIKey is VRKBWQDVDLUMDW-VIFPVBQESA-N. The full InChI is InChI=1S/C14H14BrFN2O2S/c1-9(10-2-4-11(15)5-3-10)18-21(19,20)14-7-6-12(16)8-13(14)17/h2-9,18H,17H2,1H3/t9-/m0/s1.
What are the key properties of 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide?
2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide has a molecular weight of 373.25 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 107869105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).