3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide

C10H14F3N3O3S — CID 63827628

IUPAC3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3S/c11-10(12,13)6-19-4-3-16-9-2-1-7(5-8(9)14)20(15,17)18/h1-2,5,16H,3-4,6,14H2,(H2,15,17,18)
InChIKeyLLVJMKQCLWCIIF-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.91
Rot. Bonds6

About 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide

3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide (PubChem CID 63827628) has the molecular formula C10H14F3N3O3S and a molecular weight of 313.30 g/mol. Its IUPAC name is 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
PubChem CID63827628
Molecular FormulaC10H14F3N3O3S
Molecular Weight313.30 g/mol
Exact Mass313.07
IUPAC Name3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide
SMILESNc1cc(S(N)(=O)=O)ccc1NCCOCC(F)(F)F
InChIInChI=1S/C10H14F3N3O3S/c11-10(12,13)6-19-4-3-16-9-2-1-7(5-8(9)14)20(15,17)18/h1-2,5,16H,3-4,6,14H2,(H2,15,17,18)
InChIKeyLLVJMKQCLWCIIF-UHFFFAOYSA-N
XLogP0.91
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-ethoxyethylamino)benzenesulfonamide
CID 43591103
4-amino-3-(2-butoxyethylamino)benzenesulfonamide
CID 82908082
4-(2-ethoxyethylamino)-3-fluorobenzenesulfonamide
CID 60965986
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzenesulfonamide
CID 62498772
3-amino-4-[(2-methoxy-2-methylpropyl)amino]benzenesulfonamide
CID 113449899
3-amino-4-(2-methylbutan-2-ylamino)benzenesulfonamide
CID 43153449
3-amino-4-[3-(methanesulfonamido)propylamino]benzenesulfonamide
CID 106333712
N-[2-(2-amino-4-sulfamoylanilino)ethyl]acetamide
CID 43552749
4-[1-[2-(2,2,2-trifluoroethoxy)ethylamino]ethyl]benzenesulfonamide
CID 63828539
3-amino-4-(3-phenylpropylamino)benzenesulfonamide
CID 60906277
3-amino-4-(4-methylsulfanylbutylamino)benzenesulfonamide
CID 113487240
1-N-[2-(2-methylprop-2-enoxy)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 114465328

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide?
The IUPAC name of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide (CID 63827628) is 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide.
What is the SMILES notation for 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide?
The canonical SMILES for 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide is Nc1cc(S(N)(=O)=O)ccc1NCCOCC(F)(F)F.
What is the InChIKey of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide?
The InChIKey is LLVJMKQCLWCIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O3S/c11-10(12,13)6-19-4-3-16-9-2-1-7(5-8(9)14)20(15,17)18/h1-2,5,16H,3-4,6,14H2,(H2,15,17,18).
What are the key properties of 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide?
3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide has a molecular weight of 313.30 g/mol, XLogP of 0.91, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzenesulfonamide is sourced from PubChem (CID 63827628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).