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

C19H27F3N3O3S+ — CID 2454173

IUPAC(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O3S/c1-14(18(26)23-15-6-2-3-7-15)24-10-12-25(13-11-24)29(27,28)17-9-5-4-8-16(17)19(20,21)22/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,23,26)/p+1/t14-/m0/s1
InChIKeyZZYANOVZNAVBRQ-AWEZNQCLSA-O
MW434.50 g/mol
LogP1.04
Rot. Bonds5

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

(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (PubChem CID 2454173) has the molecular formula C19H27F3N3O3S+ and a molecular weight of 434.50 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
PubChem CID2454173
Molecular FormulaC19H27F3N3O3S+
Molecular Weight434.50 g/mol
Exact Mass434.17
IUPAC Name(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C19H26F3N3O3S/c1-14(18(26)23-15-6-2-3-7-15)24-10-12-25(13-11-24)29(27,28)17-9-5-4-8-16(17)19(20,21)22/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,23,26)/p+1/t14-/m0/s1
InChIKeyZZYANOVZNAVBRQ-AWEZNQCLSA-O
XLogP1.04
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2S)-N-ethyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8689855
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2R)-2-[4-(2-cyanophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8559474
N-methyl-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119980070
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ol
CID 43394304
N-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanesulfonamide
CID 24678902
(2S)-N-cyclopropyl-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8710428
(1R)-1-[(3S)-1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]ethanamine
CID 124553883
(2S)-N-(cyclohexylmethyl)-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 7885810

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide (CID 2454173) is (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(S(=O)(=O)c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
The InChIKey is ZZYANOVZNAVBRQ-AWEZNQCLSA-O. The full InChI is InChI=1S/C19H26F3N3O3S/c1-14(18(26)23-15-6-2-3-7-15)24-10-12-25(13-11-24)29(27,28)17-9-5-4-8-16(17)19(20,21)22/h4-5,8-9,14-15H,2-3,6-7,10-13H2,1H3,(H,23,26)/p+1/t14-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide?
(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide has a molecular weight of 434.50 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 2454173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).