1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine

C11H20F3N5O2S — CID 120778724

IUPAC1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine
SMILESCN(CCC#N)S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H20F3N5O2S/c1-18(6-2-3-15)22(20,21)17-9-10(11(12,13)14)19-7-4-16-5-8-19/h10,16-17H,2,4-9H2,1H3
InChIKeyZTEBXILNHSQXJY-UHFFFAOYSA-N
MW343.38 g/mol
LogP-0.50
Rot. Bonds7

About 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine

1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine (PubChem CID 120778724) has the molecular formula C11H20F3N5O2S and a molecular weight of 343.38 g/mol. Its IUPAC name is 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine.

Molecular Properties

Compound Name1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine
PubChem CID120778724
Molecular FormulaC11H20F3N5O2S
Molecular Weight343.38 g/mol
Exact Mass343.13
IUPAC Name1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine
SMILESCN(CCC#N)S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C11H20F3N5O2S/c1-18(6-2-3-15)22(20,21)17-9-10(11(12,13)14)19-7-4-16-5-8-19/h10,16-17H,2,4-9H2,1H3
InChIKeyZTEBXILNHSQXJY-UHFFFAOYSA-N
XLogP-0.50
TPSA88.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine?
The IUPAC name of 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine (CID 120778724) is 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine.
What is the SMILES notation for 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine?
The canonical SMILES for 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine is CN(CCC#N)S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine?
The InChIKey is ZTEBXILNHSQXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N5O2S/c1-18(6-2-3-15)22(20,21)17-9-10(11(12,13)14)19-7-4-16-5-8-19/h10,16-17H,2,4-9H2,1H3.
What are the key properties of 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine?
1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine has a molecular weight of 343.38 g/mol, XLogP of -0.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[2-cyanoethyl(methyl)sulfamoyl]amino]-1,1,1-trifluoropropan-2-yl]piperazine is sourced from PubChem (CID 120778724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).