3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride

C12H19ClF3N3O2S2 — CID 120778753

IUPAC3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
SMILESCc1ccsc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C12H18F3N3O2S2.ClH/c1-9-2-7-21-11(9)22(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;1H
InChIKeyPQDABFVGPFGPEU-UHFFFAOYSA-N
MW393.88 g/mol
LogP1.59
Rot. Bonds5

About 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride

3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride (PubChem CID 120778753) has the molecular formula C12H19ClF3N3O2S2 and a molecular weight of 393.88 g/mol. Its IUPAC name is 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
PubChem CID120778753
Molecular FormulaC12H19ClF3N3O2S2
Molecular Weight393.88 g/mol
Exact Mass393.06
IUPAC Name3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride
SMILESCc1ccsc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C12H18F3N3O2S2.ClH/c1-9-2-7-21-11(9)22(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;1H
InChIKeyPQDABFVGPFGPEU-UHFFFAOYSA-N
XLogP1.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride?
The IUPAC name of 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride (CID 120778753) is 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride?
The canonical SMILES for 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride is Cc1ccsc1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride?
The InChIKey is PQDABFVGPFGPEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O2S2.ClH/c1-9-2-7-21-11(9)22(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;1H.
What are the key properties of 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride?
3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride has a molecular weight of 393.88 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)thiophene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 120778753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).