N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

C18H26F3N3O3S — CID 53286539

IUPACN-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-3-22-10-12-23(13-11-22)17(25)8-5-9-24(28(2,26)27)16-7-4-6-15(14-16)18(19,20)21/h4,6-7,14H,3,5,8-13H2,1-2H3
InChIKeyJQEZTHXIGLIUGD-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.42
Rot. Bonds7

About N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 53286539) has the molecular formula C18H26F3N3O3S and a molecular weight of 421.49 g/mol. Its IUPAC name is N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID53286539
Molecular FormulaC18H26F3N3O3S
Molecular Weight421.49 g/mol
Exact Mass421.16
IUPAC NameN-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H26F3N3O3S/c1-3-22-10-12-23(13-11-22)17(25)8-5-9-24(28(2,26)27)16-7-4-6-15(14-16)18(19,20)21/h4,6-7,14H,3,5,8-13H2,1-2H3
InChIKeyJQEZTHXIGLIUGD-UHFFFAOYSA-N
XLogP2.42
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-oxo-4-pyrrolidin-1-ylbutyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53278261
N-(4-morpholin-4-yl-4-oxobutyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286809
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 113145245
N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(3-fluorophenyl)methanesulfonamide
CID 113145908
N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-N-(3-fluorophenyl)methanesulfonamide
CID 1090625
N-(2,4-dimethylpentan-3-yl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286775
3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N,N-dipropylpropanamide
CID 113145264
N-(3-methoxypropyl)-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286873
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
N-(3-chlorophenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 6499007
N-butan-2-yl-3-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 113145244

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 53286539) is N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide is CCN1CCN(C(=O)CCCN(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is JQEZTHXIGLIUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F3N3O3S/c1-3-22-10-12-23(13-11-22)17(25)8-5-9-24(28(2,26)27)16-7-4-6-15(14-16)18(19,20)21/h4,6-7,14H,3,5,8-13H2,1-2H3.
What are the key properties of N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 53286539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).