3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide

C9H15F3N4O3S2 — CID 103361716

IUPAC3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O3S2/c1-16(2)21(17,18)6-7(13)15-20-8(6)14-3-4-19-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,15)
InChIKeyNNGSHYWOFNMIJM-UHFFFAOYSA-N
MW348.37 g/mol
LogP0.97
Rot. Bonds7

About 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide

3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide (PubChem CID 103361716) has the molecular formula C9H15F3N4O3S2 and a molecular weight of 348.37 g/mol. Its IUPAC name is 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide
PubChem CID103361716
Molecular FormulaC9H15F3N4O3S2
Molecular Weight348.37 g/mol
Exact Mass348.05
IUPAC Name3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide
SMILESCN(C)S(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F
InChIInChI=1S/C9H15F3N4O3S2/c1-16(2)21(17,18)6-7(13)15-20-8(6)14-3-4-19-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,15)
InChIKeyNNGSHYWOFNMIJM-UHFFFAOYSA-N
XLogP0.97
TPSA97.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide?
The IUPAC name of 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide (CID 103361716) is 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide.
What is the SMILES notation for 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide?
The canonical SMILES for 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide is CN(C)S(=O)(=O)c1c(N)nsc1NCCOCC(F)(F)F.
What is the InChIKey of 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide?
The InChIKey is NNGSHYWOFNMIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O3S2/c1-16(2)21(17,18)6-7(13)15-20-8(6)14-3-4-19-5-9(10,11)12/h14H,3-5H2,1-2H3,(H2,13,15).
What are the key properties of 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide?
3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide has a molecular weight of 348.37 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N,N-dimethyl-5-[2-(2,2,2-trifluoroethoxy)ethylamino]-1,2-thiazole-4-sulfonamide is sourced from PubChem (CID 103361716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).