3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile

C14H9BrFNO2S — CID 64692867

IUPAC3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H9BrFNO2S/c15-12-2-1-3-13(7-12)20(18,19)9-11-6-10(8-17)4-5-14(11)16/h1-7H,9H2
InChIKeyQPTRXIOOFFJAPD-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.43
Rot. Bonds3

About 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile

3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile (PubChem CID 64692867) has the molecular formula C14H9BrFNO2S and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
PubChem CID64692867
Molecular FormulaC14H9BrFNO2S
Molecular Weight354.20 g/mol
Exact Mass352.95
IUPAC Name3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
SMILESN#Cc1ccc(F)c(CS(=O)(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C14H9BrFNO2S/c15-12-2-1-3-13(7-12)20(18,19)9-11-6-10(8-17)4-5-14(11)16/h1-7H,9H2
InChIKeyQPTRXIOOFFJAPD-UHFFFAOYSA-N
XLogP3.43
TPSA57.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(3-methylphenyl)sulfonylmethyl]benzonitrile
CID 64691648
(5-cyano-2-fluorophenyl)methanesulfonyl fluoride
CID 165453498
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
CID 63359526
4-fluoro-3-(thiophen-2-ylsulfonylmethyl)benzonitrile
CID 64692827
2-[(3-bromophenyl)sulfonylmethyl]-4-fluoroaniline
CID 55119579
2-[(3-bromophenyl)sulfonylmethyl]-4-chlorophenol
CID 167696013
3-fluoro-4-[(4-methylphenyl)sulfonylmethyl]benzonitrile
CID 60731049
3-[[[(1R)-1-(3-bromophenyl)ethyl]amino]methyl]-4-fluorobenzonitrile
CID 81382101
3-[(3-chloro-4-fluorophenyl)sulfonylmethyl]benzonitrile
CID 63379331
2-[(5-cyano-2-fluorophenyl)methylsulfonyl]-N-methylacetamide
CID 114232259
4-bromo-2-chloro-1-[(3-fluorophenyl)sulfonylmethyl]benzene
CID 115684180
3-bromo-4-[(3-bromophenyl)sulfonylmethyl]benzoic acid
CID 102766373

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile?
The IUPAC name of 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile (CID 64692867) is 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile.
What is the SMILES notation for 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile?
The canonical SMILES for 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile is N#Cc1ccc(F)c(CS(=O)(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile?
The InChIKey is QPTRXIOOFFJAPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2S/c15-12-2-1-3-13(7-12)20(18,19)9-11-6-10(8-17)4-5-14(11)16/h1-7H,9H2.
What are the key properties of 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile?
3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile has a molecular weight of 354.20 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile is sourced from PubChem (CID 64692867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).