(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide

C23H32N3O3S+ — CID 9443239

IUPAC(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-3-24(18-21-10-6-4-7-11-21)23(27)20(2)25-14-16-26(17-15-25)30(28,29)19-22-12-8-5-9-13-22/h4-13,20H,3,14-19H2,1-2H3/p+1/t20-/m1/s1
InChIKeyQNDOMVCVIBNMGM-HXUWFJFHSA-O
MW430.59 g/mol
LogP1.15
Rot. Bonds8

About (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide

(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide (PubChem CID 9443239) has the molecular formula C23H32N3O3S+ and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide.

Molecular Properties

Compound Name(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
PubChem CID9443239
Molecular FormulaC23H32N3O3S+
Molecular Weight430.59 g/mol
Exact Mass430.22
IUPAC Name(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
SMILESCCN(Cc1ccccc1)C(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C23H31N3O3S/c1-3-24(18-21-10-6-4-7-11-21)23(27)20(2)25-14-16-26(17-15-25)30(28,29)19-22-12-8-5-9-13-22/h4-13,20H,3,14-19H2,1-2H3/p+1/t20-/m1/s1
InChIKeyQNDOMVCVIBNMGM-HXUWFJFHSA-O
XLogP1.15
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 8694178
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 9443203
1-benzylsulfonyl-N-ethyl-N-[(4-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 55690537
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
1-benzylsulfonyl-N-ethyl-N-(2-ethylbutyl)piperidine-4-carboxamide
CID 55689168
(3S)-1-[(2S)-1-[benzyl(ethyl)amino]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxamide
CID 9304860
N-benzyl-2-bromo-N-ethylpropanamide
CID 82108939
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
N-benzyl-N-ethyl-2-(4-hydroxypiperidin-1-yl)propanamide
CID 110877676

Frequently Asked Questions

What is the IUPAC name of (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide?
The IUPAC name of (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide (CID 9443239) is (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide.
What is the SMILES notation for (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide?
The canonical SMILES for (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide is CCN(Cc1ccccc1)C(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide?
The InChIKey is QNDOMVCVIBNMGM-HXUWFJFHSA-O. The full InChI is InChI=1S/C23H31N3O3S/c1-3-24(18-21-10-6-4-7-11-21)23(27)20(2)25-14-16-26(17-15-25)30(28,29)19-22-12-8-5-9-13-22/h4-13,20H,3,14-19H2,1-2H3/p+1/t20-/m1/s1.
What are the key properties of (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide?
(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide has a molecular weight of 430.59 g/mol, XLogP of 1.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide is sourced from PubChem (CID 9443239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).