N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide

C15H20F3N3O3S — CID 113147065

IUPACN-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide
SMILESCN1CCN(C(=O)CCN(c2ccc(F)c(F)c2F)S(C)(=O)=O)CC1
InChIInChI=1S/C15H20F3N3O3S/c1-19-7-9-20(10-8-19)13(22)5-6-21(25(2,23)24)12-4-3-11(16)14(17)15(12)18/h3-4H,5-10H2,1-2H3
InChIKeyLITKCGUPOGFBHF-UHFFFAOYSA-N
MW379.40 g/mol
LogP1.03
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide

N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide (PubChem CID 113147065) has the molecular formula C15H20F3N3O3S and a molecular weight of 379.40 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide
PubChem CID113147065
Molecular FormulaC15H20F3N3O3S
Molecular Weight379.40 g/mol
Exact Mass379.12
IUPAC NameN-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide
SMILESCN1CCN(C(=O)CCN(c2ccc(F)c(F)c2F)S(C)(=O)=O)CC1
InChIInChI=1S/C15H20F3N3O3S/c1-19-7-9-20(10-8-19)13(22)5-6-21(25(2,23)24)12-4-3-11(16)14(17)15(12)18/h3-4H,5-10H2,1-2H3
InChIKeyLITKCGUPOGFBHF-UHFFFAOYSA-N
XLogP1.03
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]benzoate
CID 113146688
N-(2-ethoxyphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113144795
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2,3,4-trifluorophenyl)acetamide
CID 113181233
N-methyl-N-phenyl-3-(2,3,4-trifluoro-N-methylsulfonylanilino)propanamide
CID 113147087
N-[4-[[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-methylsulfonylamino]phenyl]acetamide
CID 113145517
N-[(4-fluorophenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113139306
N-(2-ethyl-6-methylphenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113142905
N-(2,4-dichlorophenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113146493
N-(4-chlorophenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113143872
N-(2,6-difluorophenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147118
N-(3-chloro-4-fluorophenyl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113144245
N-(5-methyl-1,2-oxazol-3-yl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
CID 113147314

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide (CID 113147065) is N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide is CN1CCN(C(=O)CCN(c2ccc(F)c(F)c2F)S(C)(=O)=O)CC1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide?
The InChIKey is LITKCGUPOGFBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O3S/c1-19-7-9-20(10-8-19)13(22)5-6-21(25(2,23)24)12-4-3-11(16)14(17)15(12)18/h3-4H,5-10H2,1-2H3.
What are the key properties of N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide?
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide has a molecular weight of 379.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-N-(2,3,4-trifluorophenyl)methanesulfonamide is sourced from PubChem (CID 113147065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).