N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide

C15H15BrFNO2S — CID 114296925

IUPACN-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC(CBr)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H15BrFNO2S/c16-11-14(10-12-4-2-1-3-5-12)18-21(19,20)15-8-6-13(17)7-9-15/h1-9,14,18H,10-11H2
InChIKeyDWCYPHSQAGHURS-UHFFFAOYSA-N
MW372.26 g/mol
LogP3.11
Rot. Bonds6

About N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide

N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 114296925) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide
PubChem CID114296925
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC NameN-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NC(CBr)Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C15H15BrFNO2S/c16-11-14(10-12-4-2-1-3-5-12)18-21(19,20)15-8-6-13(17)7-9-15/h1-9,14,18H,10-11H2
InChIKeyDWCYPHSQAGHURS-UHFFFAOYSA-N
XLogP3.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(1-bromo-4-methylpentan-2-yl)-4-fluorobenzenesulfonamide
CID 114297205
N-(1-bromo-3-phenylpropan-2-yl)methanesulfonamide
CID 114296939
sodium (2S)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanoate
CID 139844001
(2S)-N-(4-fluorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540814
(2R)-2-[(4-fluorophenyl)sulfonylamino]-N-methyl-3-phenylpropanamide
CID 28540532
4-(bromomethyl)-N-(1-methoxy-3-phenylpropan-2-yl)benzenesulfonamide
CID 19107613
N-(1-hydroxy-3-phenylpropan-2-yl)-4-methylbenzenesulfonamide
CID 5155581
N-[(2R)-1-chloro-3-phenylpropan-2-yl]-4-methylbenzenesulfonamide
CID 102467096
(2R)-N-(4-chlorophenyl)-2-[(4-fluorophenyl)sulfonylamino]-3-phenylpropanamide
CID 28540829
N-[4-[1,3-bis(4-fluorophenyl)propan-2-ylsulfamoyl]phenyl]acetamide
CID 20931904
N-(1-amino-3-phenylpropan-2-yl)-3-fluorobenzenesulfonamide
CID 63766194
4-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzenesulfonamide
CID 61060131

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide (CID 114296925) is N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide is O=S(=O)(NC(CBr)Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is DWCYPHSQAGHURS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c16-11-14(10-12-4-2-1-3-5-12)18-21(19,20)15-8-6-13(17)7-9-15/h1-9,14,18H,10-11H2.
What are the key properties of N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide?
N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 372.26 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-phenylpropan-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 114296925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).