N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide

C22H26F3N3O3S — CID 100726005

IUPACN-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
SMILESCc1ccc(CN(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H26F3N3O3S/c1-17-6-8-18(9-7-17)15-28(32(2,30)31)16-21(29)27-12-10-26(11-13-27)20-5-3-4-19(14-20)22(23,24)25/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyKLVIJWBSCBMGTI-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.12
Rot. Bonds6

About N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide

N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide (PubChem CID 100726005) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
PubChem CID100726005
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
SMILESCc1ccc(CN(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1
InChIInChI=1S/C22H26F3N3O3S/c1-17-6-8-18(9-7-17)15-28(32(2,30)31)16-21(29)27-12-10-26(11-13-27)20-5-3-4-19(14-20)22(23,24)25/h3-9,14H,10-13,15-16H2,1-2H3
InChIKeyKLVIJWBSCBMGTI-UHFFFAOYSA-N
XLogP3.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
N,N-dimethyl-4-[methylsulfonyl-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]amino]benzenesulfonamide
CID 43900898
N-[(4-bromophenyl)methyl]-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
CID 126073688
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(4-propoxyphenyl)methanesulfonamide
CID 30276726
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838
N-tert-butyl-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 113152890
N-[3-[ethyl(methylsulfonyl)amino]propyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide;hydroiodide
CID 111234166
N,N-dimethyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 2973748
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
4-ethoxy-N-methyl-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzenesulfonamide
CID 19798439
6-(4-methylphenyl)-2-[4-oxo-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyridazin-3-one
CID 16885771

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide (CID 100726005) is N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide is Cc1ccc(CN(CC(=O)N2CCN(c3cccc(C(F)(F)F)c3)CC2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide?
The InChIKey is KLVIJWBSCBMGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-17-6-8-18(9-7-17)15-28(32(2,30)31)16-21(29)27-12-10-26(11-13-27)20-5-3-4-19(14-20)22(23,24)25/h3-9,14H,10-13,15-16H2,1-2H3.
What are the key properties of N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide?
N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide has a molecular weight of 469.53 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 100726005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).