N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

C11H15F3N2O2S2 — CID 119965107

IUPACN-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H15F3N2O2S2/c1-15-7-2-8-16-20(17,18)10-5-3-9(4-6-10)19-11(12,13)14/h3-6,15-16H,2,7-8H2,1H3
InChIKeyMTOLOGWQNNSDPB-UHFFFAOYSA-N
MW328.38 g/mol
LogP2.19
Rot. Bonds7

About N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (PubChem CID 119965107) has the molecular formula C11H15F3N2O2S2 and a molecular weight of 328.38 g/mol. Its IUPAC name is N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
PubChem CID119965107
Molecular FormulaC11H15F3N2O2S2
Molecular Weight328.38 g/mol
Exact Mass328.05
IUPAC NameN-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILESCNCCCNS(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C11H15F3N2O2S2/c1-15-7-2-8-16-20(17,18)10-5-3-9(4-6-10)19-11(12,13)14/h3-6,15-16H,2,7-8H2,1H3
InChIKeyMTOLOGWQNNSDPB-UHFFFAOYSA-N
XLogP2.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.38
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973372
N-[2-(ethylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973962
N-[2-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120824647
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
4-[3-(methylamino)propylsulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119965025
N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120720448
4-(4-methoxyphenoxy)-N-[3-(methylamino)propyl]benzenesulfonamide
CID 119964872
N-(2-methylbutan-2-yl)-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 47425286
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide
CID 43605984
N-[(2R)-2-(ethylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120665053
N-[3-(methylamino)propyl]-4-(2-methylpropyl)benzenesulfonamide;hydrochloride
CID 119965037
4-N-cyclopropyl-1-N-[3-(methylamino)propyl]benzene-1,4-disulfonamide;hydrochloride
CID 119964978

Frequently Asked Questions

What is the IUPAC name of N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The IUPAC name of N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (CID 119965107) is N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.
What is the SMILES notation for N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The canonical SMILES for N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is CNCCCNS(=O)(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The InChIKey is MTOLOGWQNNSDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2S2/c1-15-7-2-8-16-20(17,18)10-5-3-9(4-6-10)19-11(12,13)14/h3-6,15-16H,2,7-8H2,1H3.
What are the key properties of N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide has a molecular weight of 328.38 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 119965107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).