4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide

C12H15BrFNO2S — CID 103737613

IUPAC4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C12H15BrFNO2S/c1-2-12(5-6-12)8-15-18(16,17)9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyILRXBSAJJXPYBK-UHFFFAOYSA-N
MW336.23 g/mol
LogP3.06
Rot. Bonds5

About 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide

4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide (PubChem CID 103737613) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
PubChem CID103737613
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC Name4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
SMILESCCC1(CNS(=O)(=O)c2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C12H15BrFNO2S/c1-2-12(5-6-12)8-15-18(16,17)9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyILRXBSAJJXPYBK-UHFFFAOYSA-N
XLogP3.06
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide
CID 114099078
4-bromo-3-fluoro-N-[(4-hydroxyoxan-4-yl)methyl]benzenesulfonamide
CID 103834264
4-bromo-N-(2-ethylsulfonylethyl)-3-fluorobenzenesulfonamide
CID 113242592
N-(2-amino-2-methylpropyl)-4-bromo-3-fluorobenzenesulfonamide
CID 103829047
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
N-[(1-ethylcyclopropyl)methyl]-2,3-dioxo-1H-indole-5-sulfonamide
CID 126803443
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
ethyl 2-[(4-bromo-3-fluorophenyl)sulfonylamino]acetate
CID 113242602
2-bromo-5-[[1-(2-hydroxyethyl)cyclopropyl]methylsulfamoyl]benzoic acid
CID 114755973
4-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-fluorobenzenesulfonamide
CID 106341837
N-[(1-ethylcyclopropyl)methyl]-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 126815166
N-[(1-ethylcyclopropyl)methyl]-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 103896429

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide (CID 103737613) is 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide is CCC1(CNS(=O)(=O)c2ccc(Br)c(F)c2)CC1.
What is the InChIKey of 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
The InChIKey is ILRXBSAJJXPYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-2-12(5-6-12)8-15-18(16,17)9-3-4-10(13)11(14)7-9/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide?
4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide has a molecular weight of 336.23 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(1-ethylcyclopropyl)methyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 103737613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).