3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide

C12H18ClFN2O2S — CID 106046589

IUPAC3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1F
InChIInChI=1S/C12H18ClFN2O2S/c1-3-4-8(2)16-19(17,18)11-6-10(13)5-9(7-15)12(11)14/h5-6,8,16H,3-4,7,15H2,1-2H3
InChIKeyGTHSGEHYRNVJBN-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.40
Rot. Bonds6

About 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide

3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide (PubChem CID 106046589) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
PubChem CID106046589
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1F
InChIInChI=1S/C12H18ClFN2O2S/c1-3-4-8(2)16-19(17,18)11-6-10(13)5-9(7-15)12(11)14/h5-6,8,16H,3-4,7,15H2,1-2H3
InChIKeyGTHSGEHYRNVJBN-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)-5-chloro-2-fluoro-N-(1-methoxy-3-methylbutan-2-yl)benzenesulfonamide
CID 106068781
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-(aminomethyl)-5-chloro-N-(4-ethylsulfanylbutan-2-yl)-2-methylbenzenesulfonamide
CID 106084701
2-amino-5-chloro-N-pentan-2-ylbenzenesulfonamide
CID 54888470
2,5-dichloro-N-pentan-2-ylbenzenesulfonamide
CID 2886118
2,5-dichloro-N-[(2R)-pentan-2-yl]benzenesulfonamide
CID 788817
3-(aminomethyl)-5-chloro-2-fluoro-N-[2-[methyl(propan-2-yl)amino]ethyl]benzenesulfonamide
CID 106055679
4-(aminomethyl)-2-fluoro-N-pentan-2-ylbenzenesulfonamide
CID 114140395
3-amino-5-chloro-2-fluoro-N-(5-hydroxypentan-2-yl)benzenesulfonamide
CID 103051806
3-(aminomethyl)-2,5-dichloro-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 106054214
2-amino-4-chloro-N-pentan-2-ylbenzenesulfonamide
CID 43107543
3-(aminomethyl)-5-chloro-N-(1-ethylsulfanylpropan-2-yl)-2-methylbenzenesulfonamide
CID 106083402

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide (CID 106046589) is 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide is CCCC(C)NS(=O)(=O)c1cc(Cl)cc(CN)c1F.
What is the InChIKey of 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is GTHSGEHYRNVJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-3-4-8(2)16-19(17,18)11-6-10(13)5-9(7-15)12(11)14/h5-6,8,16H,3-4,7,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide?
3-(aminomethyl)-5-chloro-2-fluoro-N-pentan-2-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)-5-chloro-2-fluoro-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 106046589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).