4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide

C12H16F4N2O2S — CID 106294662

IUPAC4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H16F4N2O2S/c1-2-17-7-9-3-5-10(6-4-9)21(19,20)18-8-12(15,16)11(13)14/h3-6,11,17-18H,2,7-8H2,1H3
InChIKeyKBDGRSLJQIAJOG-UHFFFAOYSA-N
MW328.33 g/mol
LogP1.97
Rot. Bonds8

About 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide

4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide (PubChem CID 106294662) has the molecular formula C12H16F4N2O2S and a molecular weight of 328.33 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
PubChem CID106294662
Molecular FormulaC12H16F4N2O2S
Molecular Weight328.33 g/mol
Exact Mass328.09
IUPAC Name4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
SMILESCCNCc1ccc(S(=O)(=O)NCC(F)(F)C(F)F)cc1
InChIInChI=1S/C12H16F4N2O2S/c1-2-17-7-9-3-5-10(6-4-9)21(19,20)18-8-12(15,16)11(13)14/h3-6,11,17-18H,2,7-8H2,1H3
InChIKeyKBDGRSLJQIAJOG-UHFFFAOYSA-N
XLogP1.97
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2,2,3,3-tetrafluoropropylsulfamoyl)benzenesulfonyl chloride
CID 106292510
4-(ethylaminomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 28715741
4-(propylaminomethyl)-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60821922
4-cyano-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide
CID 103577915
5-(ethylaminomethyl)-4-methyl-N-(2,2,3,3-tetrafluoropropyl)thiophene-2-sulfonamide
CID 106296004
4-(ethylaminomethyl)-N-(4-methylpentyl)benzenesulfonamide
CID 63003905
4-(ethylaminomethyl)-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 28715737
1-N-[2-(ethylamino)ethyl]-4-N-(2,2,2-trifluoroethyl)benzene-1,4-disulfonamide
CID 119973745
5-(hydroxymethyl)-1-propyl-N-(2,2,3,3-tetrafluoropropyl)pyrrole-3-sulfonamide
CID 106295811
4-(ethylaminomethyl)-N-(2-methylpentan-3-yl)benzenesulfonamide
CID 61470642
3-(2,2,3,3-tetrafluoropropylsulfamoyl)benzoic acid
CID 106290548
N-ethyl-4-(methylaminomethyl)benzenesulfonamide
CID 60821797

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide?
The IUPAC name of 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide (CID 106294662) is 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide.
What is the SMILES notation for 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide?
The canonical SMILES for 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide is CCNCc1ccc(S(=O)(=O)NCC(F)(F)C(F)F)cc1.
What is the InChIKey of 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide?
The InChIKey is KBDGRSLJQIAJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F4N2O2S/c1-2-17-7-9-3-5-10(6-4-9)21(19,20)18-8-12(15,16)11(13)14/h3-6,11,17-18H,2,7-8H2,1H3.
What are the key properties of 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide?
4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide has a molecular weight of 328.33 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-N-(2,2,3,3-tetrafluoropropyl)benzenesulfonamide is sourced from PubChem (CID 106294662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).