2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide

C13H15F3N4O2S2 — CID 133421554

IUPAC2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)nn2)c(C)s1
InChIInChI=1S/C13H15F3N4O2S2/c1-8-7-10(9(2)23-8)24(21,22)18-6-5-17-12-4-3-11(19-20-12)13(14,15)16/h3-4,7,18H,5-6H2,1-2H3,(H,17,20)
InChIKeyQIWBVXCYVDBIHK-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.56
Rot. Bonds6

About 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide

2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide (PubChem CID 133421554) has the molecular formula C13H15F3N4O2S2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide.

Molecular Properties

Compound Name2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide
PubChem CID133421554
Molecular FormulaC13H15F3N4O2S2
Molecular Weight380.42 g/mol
Exact Mass380.06
IUPAC Name2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide
SMILESCc1cc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)nn2)c(C)s1
InChIInChI=1S/C13H15F3N4O2S2/c1-8-7-10(9(2)23-8)24(21,22)18-6-5-17-12-4-3-11(19-20-12)13(14,15)16/h3-4,7,18H,5-6H2,1-2H3,(H,17,20)
InChIKeyQIWBVXCYVDBIHK-UHFFFAOYSA-N
XLogP2.56
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide?
The IUPAC name of 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide (CID 133421554) is 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide.
What is the SMILES notation for 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide?
The canonical SMILES for 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide is Cc1cc(S(=O)(=O)NCCNc2ccc(C(F)(F)F)nn2)c(C)s1.
What is the InChIKey of 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide?
The InChIKey is QIWBVXCYVDBIHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O2S2/c1-8-7-10(9(2)23-8)24(21,22)18-6-5-17-12-4-3-11(19-20-12)13(14,15)16/h3-4,7,18H,5-6H2,1-2H3,(H,17,20).
What are the key properties of 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide?
2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide has a molecular weight of 380.42 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-[2-[[6-(trifluoromethyl)pyridazin-3-yl]amino]ethyl]thiophene-3-sulfonamide is sourced from PubChem (CID 133421554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).