methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

C10H18F3N3O4S — CID 61253330

IUPACmethyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C10H18F3N3O4S/c1-20-9(17)2-5-16(8-10(11,12)13)21(18,19)15-6-3-14-4-7-15/h14H,2-8H2,1H3
InChIKeyXRZHPSVMQOECQM-UHFFFAOYSA-N
MW333.33 g/mol
LogP-0.44
Rot. Bonds6

About methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 61253330) has the molecular formula C10H18F3N3O4S and a molecular weight of 333.33 g/mol. Its IUPAC name is methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID61253330
Molecular FormulaC10H18F3N3O4S
Molecular Weight333.33 g/mol
Exact Mass333.10
IUPAC Namemethyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)S(=O)(=O)N1CCNCC1
InChIInChI=1S/C10H18F3N3O4S/c1-20-9(17)2-5-16(8-10(11,12)13)21(18,19)15-6-3-14-4-7-15/h14H,2-8H2,1H3
InChIKeyXRZHPSVMQOECQM-UHFFFAOYSA-N
XLogP-0.44
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate (CID 61253330) is methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)S(=O)(=O)N1CCNCC1.
What is the InChIKey of methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is XRZHPSVMQOECQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3N3O4S/c1-20-9(17)2-5-16(8-10(11,12)13)21(18,19)15-6-3-14-4-7-15/h14H,2-8H2,1H3.
What are the key properties of methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 333.33 g/mol, XLogP of -0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[piperazin-1-ylsulfonyl(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 61253330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).