N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide

C10H13F3N2O3S — CID 62659680

IUPACN-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCNCCNS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H13F3N2O3S/c1-14-5-6-15-19(16,17)9-4-2-3-8(7-9)18-10(11,12)13/h2-4,7,14-15H,5-6H2,1H3
InChIKeyNWJOPNQEOYLARE-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.08
Rot. Bonds6

About N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide

N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide (PubChem CID 62659680) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
PubChem CID62659680
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC NameN-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
SMILESCNCCNS(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C10H13F3N2O3S/c1-14-5-6-15-19(16,17)9-4-2-3-8(7-9)18-10(11,12)13/h2-4,7,14-15H,5-6H2,1H3
InChIKeyNWJOPNQEOYLARE-UHFFFAOYSA-N
XLogP1.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.08
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]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119965033
N-[2-(ethylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide;hydrochloride
CID 119973870
N-ethyl-3-(trifluoromethoxy)benzenesulfonamide
CID 43243258
N-(3-phenylpropyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31687969
N-[2-[(2R)-pyrrolidin-2-yl]ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 120723484
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 47034075
N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 78845500
N-(2,5-dimethylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 31669223
2-methyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 61263224
N-(4-methylsulfonylphenyl)-3-(trifluoromethoxy)benzenesulfonamide
CID 24662483
4-methyl-N-[2-(methylamino)ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 119972929
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(trifluoromethoxy)benzenesulfonamide
CID 55642240

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide (CID 62659680) is N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide is CNCCNS(=O)(=O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is NWJOPNQEOYLARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-14-5-6-15-19(16,17)9-4-2-3-8(7-9)18-10(11,12)13/h2-4,7,14-15H,5-6H2,1H3.
What are the key properties of N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide?
N-[2-(methylamino)ethyl]-3-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 298.29 g/mol, XLogP of 1.08, 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]-3-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 62659680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).