N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide

C11H17F3N4O3S — CID 86869042

IUPACN-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N4O3S/c1-16(4-2-3-15)22(20,21)18-7-5-17(6-8-18)10(19)9-11(12,13)14/h2,4-9H2,1H3
InChIKeySBJZXULROPNMGG-UHFFFAOYSA-N
MW342.34 g/mol
LogP0.17
Rot. Bonds5

About N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide

N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide (PubChem CID 86869042) has the molecular formula C11H17F3N4O3S and a molecular weight of 342.34 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
PubChem CID86869042
Molecular FormulaC11H17F3N4O3S
Molecular Weight342.34 g/mol
Exact Mass342.10
IUPAC NameN-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
SMILESCN(CCC#N)S(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1
InChIInChI=1S/C11H17F3N4O3S/c1-16(4-2-3-15)22(20,21)18-7-5-17(6-8-18)10(19)9-11(12,13)14/h2,4-9H2,1H3
InChIKeySBJZXULROPNMGG-UHFFFAOYSA-N
XLogP0.17
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanoethyl)-N-methyl-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanamide
CID 62968403
N-(2-cyanoethyl)-N-methyl-2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propanamide
CID 86868075
N-butyl-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide
CID 86869043
N,N-dimethyl-4-(2,2,3,3-tetrafluoropropanoyl)piperazine-1-sulfonamide
CID 103732630
N,N-dimethyl-4-(2,2,3,3,3-pentafluoropropanoyl)piperazine-1-sulfonamide
CID 108094118
3-Oxo-3-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]propanenitrile
CID 108532992
4-(3,3-difluorobutanoyl)-N,N-dipropylpiperazine-1-sulfonamide
CID 136536195
4-acetyl-N-(2-cyanoethyl)-N-methylpiperazine-1-sulfonamide
CID 35430985
2-[4-[2-cyanoethyl(methyl)sulfamoyl]piperazin-1-yl]-N,N-diethylacetamide
CID 55598815
N-(2-cyanoethyl)-4-[2-(dimethylamino)acetyl]-N-methylpiperazine-1-sulfonamide
CID 55697880
4-(2-cyanoacetyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 108567474

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
The IUPAC name of N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide (CID 86869042) is N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide.
What is the SMILES notation for N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
The canonical SMILES for N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide is CN(CCC#N)S(=O)(=O)N1CCN(C(=O)CC(F)(F)F)CC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
The InChIKey is SBJZXULROPNMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N4O3S/c1-16(4-2-3-15)22(20,21)18-7-5-17(6-8-18)10(19)9-11(12,13)14/h2,4-9H2,1H3.
What are the key properties of N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide?
N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide has a molecular weight of 342.34 g/mol, XLogP of 0.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methyl-4-(3,3,3-trifluoropropanoyl)piperazine-1-sulfonamide is sourced from PubChem (CID 86869042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).