3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C9H9ClF4N2O2S — CID 81458602

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCC(F)(F)F)cc(F)c1Cl
InChIInChI=1S/C9H9ClF4N2O2S/c10-8-5(3-15)1-6(2-7(8)11)19(17,18)16-4-9(12,13)14/h1-2,16H,3-4,15H2
InChIKeyPSYJTQASRCEERG-UHFFFAOYSA-N
MW320.70 g/mol
LogP1.78
Rot. Bonds4

About 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 81458602) has the molecular formula C9H9ClF4N2O2S and a molecular weight of 320.70 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID81458602
Molecular FormulaC9H9ClF4N2O2S
Molecular Weight320.70 g/mol
Exact Mass320.00
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCC(F)(F)F)cc(F)c1Cl
InChIInChI=1S/C9H9ClF4N2O2S/c10-8-5(3-15)1-6(2-7(8)11)19(17,18)16-4-9(12,13)14/h1-2,16H,3-4,15H2
InChIKeyPSYJTQASRCEERG-UHFFFAOYSA-N
XLogP1.78
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-N-(2,2-difluoroethyl)-5-fluorobenzenesulfonamide
CID 115409156
3-(aminomethyl)-4-chloro-N-(cyclopropylmethyl)-5-fluorobenzenesulfonamide
CID 81457460
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031569
3-(aminomethyl)-4-chloro-5-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106032224
3-(aminomethyl)-4-chloro-5-fluoro-N-(1,3-thiazol-2-ylmethyl)benzenesulfonamide
CID 81458041
4-chloro-3-fluoro-5-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457911
3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072258
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909
3-(aminomethyl)-4-chloro-5-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 106028820

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 81458602) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCC(F)(F)F)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is PSYJTQASRCEERG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF4N2O2S/c10-8-5(3-15)1-6(2-7(8)11)19(17,18)16-4-9(12,13)14/h1-2,16H,3-4,15H2.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 320.70 g/mol, XLogP of 1.78, 4 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-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 81458602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).