3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide

C12H18ClFN2O2S — CID 106032224

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C12H18ClFN2O2S/c1-3-9(4-2)16-19(17,18)10-5-8(7-15)12(13)11(14)6-10/h5-6,9,16H,3-4,7,15H2,1-2H3
InChIKeyBFPSDMXFPFWXML-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.40
Rot. Bonds6

About 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide (PubChem CID 106032224) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
PubChem CID106032224
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1
InChIInChI=1S/C12H18ClFN2O2S/c1-3-9(4-2)16-19(17,18)10-5-8(7-15)12(13)11(14)6-10/h5-6,9,16H,3-4,7,15H2,1-2H3
InChIKeyBFPSDMXFPFWXML-UHFFFAOYSA-N
XLogP2.40
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 106053877
3-(aminomethyl)-4-chloro-5-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028820
3-(aminomethyl)-4-chloro-5-fluoro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]benzenesulfonamide
CID 106283923
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031569
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-(aminomethyl)-4-chloro-5-fluoro-N-(1-methylpiperidin-4-yl)benzenesulfonamide
CID 106025568
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide (CID 106032224) is 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1cc(F)c(Cl)c(CN)c1.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is BFPSDMXFPFWXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-3-9(4-2)16-19(17,18)10-5-8(7-15)12(13)11(14)6-10/h5-6,9,16H,3-4,7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 106032224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).