N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

C22H26F3N3O3S — CID 53286671

IUPACN-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O3S/c1-32(30,31)28(20-10-5-7-18(17-20)22(23,24)25)12-6-11-21(29)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyJNUYLSCOYZKUCW-UHFFFAOYSA-N
MW469.53 g/mol
LogP3.60
Rot. Bonds7

About N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide

N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide (PubChem CID 53286671) has the molecular formula C22H26F3N3O3S and a molecular weight of 469.53 g/mol. Its IUPAC name is N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
PubChem CID53286671
Molecular FormulaC22H26F3N3O3S
Molecular Weight469.53 g/mol
Exact Mass469.16
IUPAC NameN-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H26F3N3O3S/c1-32(30,31)28(20-10-5-7-18(17-20)22(23,24)25)12-6-11-21(29)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-5,7-10,17H,6,11-16H2,1H3
InChIKeyJNUYLSCOYZKUCW-UHFFFAOYSA-N
XLogP3.60
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 53.60
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-(4-ethylpiperazin-1-yl)-4-oxobutyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286539
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 113145245
N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 6615862
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 53286944
N-(3-chlorophenyl)-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]methanesulfonamide
CID 32746543
N-[4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutyl]-N-(4-fluorophenyl)methanesulfonamide
CID 21368273
N-(3-fluorophenyl)-N-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]methanesulfonamide
CID 4212038
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 30276724
N-(2-ethoxyphenyl)-N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]methanesulfonamide
CID 53286864
4-chloro-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 5222838

Frequently Asked Questions

What is the IUPAC name of N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The IUPAC name of N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide (CID 53286671) is N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The canonical SMILES for N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide is CS(=O)(=O)N(CCCC(=O)N1CCN(c2ccccc2)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
The InChIKey is JNUYLSCOYZKUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O3S/c1-32(30,31)28(20-10-5-7-18(17-20)22(23,24)25)12-6-11-21(29)27-15-13-26(14-16-27)19-8-3-2-4-9-19/h2-5,7-10,17H,6,11-16H2,1H3.
What are the key properties of N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide?
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide has a molecular weight of 469.53 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide is sourced from PubChem (CID 53286671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).