(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

C21H27FN3O3S+ — CID 8554223

IUPAC(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-17(21(26)23(2)16-18-7-6-8-19(22)15-18)24-11-13-25(14-12-24)29(27,28)20-9-4-3-5-10-20/h3-10,15,17H,11-14,16H2,1-2H3/p+1/t17-/m1/s1
InChIKeyMVLBWFJDYYEIMM-QGZVFWFLSA-O
MW420.53 g/mol
LogP0.76
Rot. Bonds6

About (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (PubChem CID 8554223) has the molecular formula C21H27FN3O3S+ and a molecular weight of 420.53 g/mol. Its IUPAC name is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
PubChem CID8554223
Molecular FormulaC21H27FN3O3S+
Molecular Weight420.53 g/mol
Exact Mass420.18
IUPAC Name(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
SMILESC[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C21H26FN3O3S/c1-17(21(26)23(2)16-18-7-6-8-19(22)15-18)24-11-13-25(14-12-24)29(27,28)20-9-4-3-5-10-20/h3-10,15,17H,11-14,16H2,1-2H3/p+1/t17-/m1/s1
InChIKeyMVLBWFJDYYEIMM-QGZVFWFLSA-O
XLogP0.76
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-fluorophenyl)methyl-methylamino]ethanone
CID 8908808
3-(4-benzylpiperazin-1-yl)sulfonyl-N-[(3-fluorophenyl)methyl]-N-methylbenzamide
CID 24819858
N-[(3-fluorophenyl)methyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 27827308
(2R)-2-[4-[(4-cyanophenyl)methyl]piperazine-1,4-diium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 8710915
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
2-amino-N-[(3-fluorophenyl)methyl]-N,3-dimethylbutanamide
CID 43211988
(2S)-N-benzyl-N-methyl-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)propanamide
CID 9406147
(2R)-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-(methylcarbamoyl)propanamide
CID 8966358
2,2-difluoro-N-[(3-fluorophenyl)methyl]-N-methylacetamide
CID 103600519
N-[(3-fluorophenyl)methyl]-N,2-dimethyl-5-morpholin-4-ylsulfonylbenzamide
CID 9094453
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The IUPAC name of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide (CID 8554223) is (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is C[C@H](C(=O)N(C)Cc1cccc(F)c1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
The InChIKey is MVLBWFJDYYEIMM-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H26FN3O3S/c1-17(21(26)23(2)16-18-7-6-8-19(22)15-18)24-11-13-25(14-12-24)29(27,28)20-9-4-3-5-10-20/h3-10,15,17H,11-14,16H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide?
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide has a molecular weight of 420.53 g/mol, XLogP of 0.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide is sourced from PubChem (CID 8554223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).