2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

C13H22ClF3N6O3S — CID 120812306

IUPAC2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H21F3N6O3S.ClH/c1-21-8-12(19-9-21)26(24,25)20-7-11(23)18-6-10(13(14,15)16)22-4-2-17-3-5-22;/h8-10,17,20H,2-7H2,1H3,(H,18,23);1H
InChIKeyPRCUGPAGZRWPFP-UHFFFAOYSA-N
MW434.87 g/mol
LogP-0.93
Rot. Bonds7

About 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride

2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (PubChem CID 120812306) has the molecular formula C13H22ClF3N6O3S and a molecular weight of 434.87 g/mol. Its IUPAC name is 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
PubChem CID120812306
Molecular FormulaC13H22ClF3N6O3S
Molecular Weight434.87 g/mol
Exact Mass434.11
IUPAC Name2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride
SMILESCl.Cn1cnc(S(=O)(=O)NCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H21F3N6O3S.ClH/c1-21-8-12(19-9-21)26(24,25)20-7-11(23)18-6-10(13(14,15)16)22-4-2-17-3-5-22;/h8-10,17,20H,2-7H2,1H3,(H,18,23);1H
InChIKeyPRCUGPAGZRWPFP-UHFFFAOYSA-N
XLogP-0.93
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.87
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride (CID 120812306) is 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The canonical SMILES for 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is Cl.Cn1cnc(S(=O)(=O)NCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1.
What is the InChIKey of 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
The InChIKey is PRCUGPAGZRWPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N6O3S.ClH/c1-21-8-12(19-9-21)26(24,25)20-7-11(23)18-6-10(13(14,15)16)22-4-2-17-3-5-22;/h8-10,17,20H,2-7H2,1H3,(H,18,23);1H.
What are the key properties of 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride?
2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride has a molecular weight of 434.87 g/mol, XLogP of -0.93, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide;hydrochloride is sourced from PubChem (CID 120812306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).