3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide

C12H18F3N3O3S2 — CID 120778642

IUPAC3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide
SMILESCOc1ccsc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H18F3N3O3S2/c1-21-9-2-7-22-11(9)23(19,20)17-8-10(12(13,14)15)18-5-3-16-4-6-18/h2,7,10,16-17H,3-6,8H2,1H3
InChIKeyKTKLFVWEBXPMLH-UHFFFAOYSA-N
MW373.42 g/mol
LogP0.87
Rot. Bonds6

About 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide

3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide (PubChem CID 120778642) has the molecular formula C12H18F3N3O3S2 and a molecular weight of 373.42 g/mol. Its IUPAC name is 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide
PubChem CID120778642
Molecular FormulaC12H18F3N3O3S2
Molecular Weight373.42 g/mol
Exact Mass373.07
IUPAC Name3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide
SMILESCOc1ccsc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H18F3N3O3S2/c1-21-9-2-7-22-11(9)23(19,20)17-8-10(12(13,14)15)18-5-3-16-4-6-18/h2,7,10,16-17H,3-6,8H2,1H3
InChIKeyKTKLFVWEBXPMLH-UHFFFAOYSA-N
XLogP0.87
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide?
The IUPAC name of 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide (CID 120778642) is 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide.
What is the SMILES notation for 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide?
The canonical SMILES for 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide is COc1ccsc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide?
The InChIKey is KTKLFVWEBXPMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O3S2/c1-21-9-2-7-22-11(9)23(19,20)17-8-10(12(13,14)15)18-5-3-16-4-6-18/h2,7,10,16-17H,3-6,8H2,1H3.
What are the key properties of 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide?
3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide has a molecular weight of 373.42 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide is sourced from PubChem (CID 120778642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).