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

C10H11ClF4N2O2S — CID 81457016

IUPAC3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCC(F)(F)F)cc(F)c1Cl
InChIInChI=1S/C10H11ClF4N2O2S/c11-9-6(5-16)3-7(4-8(9)12)20(18,19)17-2-1-10(13,14)15/h3-4,17H,1-2,5,16H2
InChIKeyAPEXZCRNIKIXPT-UHFFFAOYSA-N
MW334.72 g/mol
LogP2.17
Rot. Bonds5

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

3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (PubChem CID 81457016) has the molecular formula C10H11ClF4N2O2S and a molecular weight of 334.72 g/mol. Its IUPAC name is 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
PubChem CID81457016
Molecular FormulaC10H11ClF4N2O2S
Molecular Weight334.72 g/mol
Exact Mass334.02
IUPAC Name3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
SMILESNCc1cc(S(=O)(=O)NCCC(F)(F)F)cc(F)c1Cl
InChIInChI=1S/C10H11ClF4N2O2S/c11-9-6(5-16)3-7(4-8(9)12)20(18,19)17-2-1-10(13,14)15/h3-4,17H,1-2,5,16H2
InChIKeyAPEXZCRNIKIXPT-UHFFFAOYSA-N
XLogP2.17
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.72
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-fluoro-5-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457911
3-(aminomethyl)-4-chloro-5-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 81458602
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
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-imidazol-1-ylethyl)benzenesulfonamide
CID 106018152
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
3-(aminomethyl)-4-chloro-5-fluoro-N-(thian-2-ylmethyl)benzenesulfonamide
CID 106072258
3-(aminomethyl)-4-chloro-N-cyclohexyl-5-fluorobenzenesulfonamide
CID 81456909

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The IUPAC name of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide (CID 81457016) is 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide.
What is the SMILES notation for 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The canonical SMILES for 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide is NCc1cc(S(=O)(=O)NCCC(F)(F)F)cc(F)c1Cl.
What is the InChIKey of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
The InChIKey is APEXZCRNIKIXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClF4N2O2S/c11-9-6(5-16)3-7(4-8(9)12)20(18,19)17-2-1-10(13,14)15/h3-4,17H,1-2,5,16H2.
What are the key properties of 3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide?
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide has a molecular weight of 334.72 g/mol, XLogP of 2.17, 5 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-(3,3,3-trifluoropropyl)benzenesulfonamide is sourced from PubChem (CID 81457016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).