(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

C24H30F3N3O3S — CID 41103464

IUPAC(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESCC[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C24H30F3N3O3S/c1-3-19(20-9-5-4-6-10-20)17-28-23(31)18(2)29-13-15-30(16-14-29)34(32,33)22-12-8-7-11-21(22)24(25,26)27/h4-12,18-19H,3,13-17H2,1-2H3,(H,28,31)/t18-,19+/m0/s1
InChIKeyRJXDNZBMICLCRL-RBUKOAKNSA-N
MW497.58 g/mol
LogP3.71
Rot. Bonds8

About (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (PubChem CID 41103464) has the molecular formula C24H30F3N3O3S and a molecular weight of 497.58 g/mol. Its IUPAC name is (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
PubChem CID41103464
Molecular FormulaC24H30F3N3O3S
Molecular Weight497.58 g/mol
Exact Mass497.20
IUPAC Name(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESCC[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1
InChIInChI=1S/C24H30F3N3O3S/c1-3-19(20-9-5-4-6-10-20)17-28-23(31)18(2)29-13-15-30(16-14-29)34(32,33)22-12-8-7-11-21(22)24(25,26)27/h4-12,18-19H,3,13-17H2,1-2H3,(H,28,31)/t18-,19+/m0/s1
InChIKeyRJXDNZBMICLCRL-RBUKOAKNSA-N
XLogP3.71
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-propyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 9493459
2-[4-(diethylsulfamoyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 55498397
(2S)-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2574388
(2S)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-yl]-N-[(2S)-2-phenylpropyl]propanamide
CID 27253011
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
(2S)-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 26301263
(2R)-N-benzhydryl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 41119753
N-ethyl-4-[2-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbothioamide
CID 2462700
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(ethylcarbamoyl)propanamide
CID 46563112
2-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 46630632
(2S)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-methylpropanamide
CID 8693885
N-[(2S)-pentan-2-yl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 8749052

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (CID 41103464) is (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is CC[C@H](CNC(=O)[C@H](C)N1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1)c1ccccc1.
What is the InChIKey of (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The InChIKey is RJXDNZBMICLCRL-RBUKOAKNSA-N. The full InChI is InChI=1S/C24H30F3N3O3S/c1-3-19(20-9-5-4-6-10-20)17-28-23(31)18(2)29-13-15-30(16-14-29)34(32,33)22-12-8-7-11-21(22)24(25,26)27/h4-12,18-19H,3,13-17H2,1-2H3,(H,28,31)/t18-,19+/m0/s1.
What are the key properties of (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
(2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide has a molecular weight of 497.58 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-2-phenylbutyl]-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 41103464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).