N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide

C15H13BrFNO2S — CID 116528153

IUPACN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1Cc2ccccc21)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFNO2S/c16-12-5-6-15(14(17)8-12)21(19,20)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyLCANODIRRLBIFF-UHFFFAOYSA-N
MW370.24 g/mol
LogP3.21
Rot. Bonds4

About N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide (PubChem CID 116528153) has the molecular formula C15H13BrFNO2S and a molecular weight of 370.24 g/mol. Its IUPAC name is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
PubChem CID116528153
Molecular FormulaC15H13BrFNO2S
Molecular Weight370.24 g/mol
Exact Mass368.98
IUPAC NameN-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC1Cc2ccccc21)c1ccc(Br)cc1F
InChIInChI=1S/C15H13BrFNO2S/c16-12-5-6-15(14(17)8-12)21(19,20)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2
InChIKeyLCANODIRRLBIFF-UHFFFAOYSA-N
XLogP3.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide with MolForge

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Related Compounds

N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2,5-dibromobenzenesulfonamide
CID 60824398
2-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-fluorobenzenesulfonamide
CID 61113853
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-3-bromo-4-chlorobenzenesulfonamide
CID 106610930
4-bromo-2-fluoro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzenesulfonamide
CID 116528715
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2-chloroaniline
CID 66419693
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-5-bromo-2,4-difluoroaniline
CID 102853360
4-bromo-N-ethyl-2-fluorobenzenesulfonamide
CID 116527445
4-bromo-2-fluoro-N-[[2-(hydroxymethyl)cyclohexyl]methyl]benzenesulfonamide
CID 116527739
4-bromo-2-fluoro-N-(2-phenylethyl)benzenesulfonamide
CID 53364689
N-(2-aminoethyl)-4-bromo-2-fluorobenzenesulfonamide
CID 116527470
4-amino-N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)pyridine-3-sulfonamide
CID 66407159
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-nitroaniline
CID 60817613

Frequently Asked Questions

What is the IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide?
The IUPAC name of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide (CID 116528153) is N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide is O=S(=O)(NCC1Cc2ccccc21)c1ccc(Br)cc1F.
What is the InChIKey of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide?
The InChIKey is LCANODIRRLBIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrFNO2S/c16-12-5-6-15(14(17)8-12)21(19,20)18-9-11-7-10-3-1-2-4-13(10)11/h1-6,8,11,18H,7,9H2.
What are the key properties of N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide?
N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide has a molecular weight of 370.24 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-4-bromo-2-fluorobenzenesulfonamide is sourced from PubChem (CID 116528153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).