N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

C10H13F3N2O2S2 — CID 119973372

IUPACN-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILESCNCCNS(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H13F3N2O2S2/c1-14-6-7-15-19(16,17)9-4-2-8(3-5-9)18-10(11,12)13/h2-5,14-15H,6-7H2,1H3
InChIKeyPDMCCLNNPIOZII-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.80
Rot. Bonds6

About N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide

N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (PubChem CID 119973372) has the molecular formula C10H13F3N2O2S2 and a molecular weight of 314.35 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
PubChem CID119973372
Molecular FormulaC10H13F3N2O2S2
Molecular Weight314.35 g/mol
Exact Mass314.04
IUPAC NameN-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
SMILESCNCCNS(=O)(=O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C10H13F3N2O2S2/c1-14-6-7-15-19(16,17)9-4-2-8(3-5-9)18-10(11,12)13/h2-5,14-15H,6-7H2,1H3
InChIKeyPDMCCLNNPIOZII-UHFFFAOYSA-N
XLogP1.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.80
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-[3-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119965107
N-[2-(ethylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 119973962
N-[2-(methylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120824647
4-methyl-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 12673073
N-(2-methylbutan-2-yl)-4-(trifluoromethylsulfanyl)benzenesulfonamide
CID 47425286
4-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119972929
N-[(2R)-2-(ethylamino)propyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120665053
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
N-[(4-methylpiperidin-4-yl)methyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide;hydrochloride
CID 120720448
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
4-(methylamino)-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106430253
4-cyano-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 119973335

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The IUPAC name of N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide (CID 119973372) is N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is CNCCNS(=O)(=O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
The InChIKey is PDMCCLNNPIOZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S2/c1-14-6-7-15-19(16,17)9-4-2-8(3-5-9)18-10(11,12)13/h2-5,14-15H,6-7H2,1H3.
What are the key properties of N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide?
N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide has a molecular weight of 314.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)ethyl]-4-(trifluoromethylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 119973372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).