3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide

C14H10BrFN2O2S — CID 63359526

IUPAC3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrFN2O2S/c15-12-2-1-3-13(7-12)21(19,20)18-9-11-5-4-10(8-17)6-14(11)16/h1-7,18H,9H2
InChIKeyZSABGMGWHHLTCO-UHFFFAOYSA-N
MW369.22 g/mol
LogP2.94
Rot. Bonds4

About 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide

3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide (PubChem CID 63359526) has the molecular formula C14H10BrFN2O2S and a molecular weight of 369.22 g/mol. Its IUPAC name is 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
PubChem CID63359526
Molecular FormulaC14H10BrFN2O2S
Molecular Weight369.22 g/mol
Exact Mass367.96
IUPAC Name3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide
SMILESN#Cc1ccc(CNS(=O)(=O)c2cccc(Br)c2)c(F)c1
InChIInChI=1S/C14H10BrFN2O2S/c15-12-2-1-3-13(7-12)21(19,20)18-9-11-5-4-10(8-17)6-14(11)16/h1-7,18H,9H2
InChIKeyZSABGMGWHHLTCO-UHFFFAOYSA-N
XLogP2.94
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)sulfonylmethyl]-4-fluorobenzonitrile
CID 64692867
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359606
N-[(4-cyano-2-fluorophenyl)methyl]-1,1-difluoromethanesulfonamide
CID 63359572
3-cyano-N-[(3,4,5-trifluorophenyl)methyl]benzenesulfonamide
CID 3292896
3-bromo-N-[(2-bromophenyl)methyl]benzenesulfonamide
CID 3749257
N-[(4-cyano-2-fluorophenyl)methyl]propane-1-sulfonamide
CID 63359397
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylsulfonylethanesulfonamide
CID 63359750
N-[(4-cyano-2-fluorophenyl)methyl]-2-methylpyrazole-3-sulfonamide
CID 104709881
N-(4-bromo-2-ethylphenyl)-3-cyanobenzenesulfonamide
CID 80970330
N-[(4-cyano-2-fluorophenyl)methyl]-1,2-dimethylimidazole-4-sulfonamide
CID 63359705
3-bromo-N-(3-cyanopropyl)benzenesulfonamide
CID 62665683
3-cyano-N-(2,4,5-trifluorophenyl)benzenesulfonamide
CID 62815564

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide (CID 63359526) is 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide is N#Cc1ccc(CNS(=O)(=O)c2cccc(Br)c2)c(F)c1.
What is the InChIKey of 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide?
The InChIKey is ZSABGMGWHHLTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrFN2O2S/c15-12-2-1-3-13(7-12)21(19,20)18-9-11-5-4-10(8-17)6-14(11)16/h1-7,18H,9H2.
What are the key properties of 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide?
3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide has a molecular weight of 369.22 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(4-cyano-2-fluorophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 63359526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).