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

C13H21F3N6O3S — CID 120812307

IUPAC2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCn1cnc(S(=O)(=O)NCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H21F3N6O3S/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)
InChIKeyODADEHHXRGLLNN-UHFFFAOYSA-N
MW398.41 g/mol
LogP-1.35
Rot. Bonds7

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

2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (PubChem CID 120812307) has the molecular formula C13H21F3N6O3S and a molecular weight of 398.41 g/mol. Its IUPAC name is 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
PubChem CID120812307
Molecular FormulaC13H21F3N6O3S
Molecular Weight398.41 g/mol
Exact Mass398.13
IUPAC Name2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide
SMILESCn1cnc(S(=O)(=O)NCC(=O)NCC(N2CCNCC2)C(F)(F)F)c1
InChIInChI=1S/C13H21F3N6O3S/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)
InChIKeyODADEHHXRGLLNN-UHFFFAOYSA-N
XLogP-1.35
TPSA108.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.41
LogP ≤ 5-1.35
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?
The IUPAC name of 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide (CID 120812307) is 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide.
What is the SMILES notation for 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
The canonical SMILES for 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide is 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?
The InChIKey is ODADEHHXRGLLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N6O3S/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).
What are the key properties of 2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide?
2-[(1-methylimidazol-4-yl)sulfonylamino]-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)acetamide has a molecular weight of 398.41 g/mol, XLogP of -1.35, 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 is sourced from PubChem (CID 120812307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).