(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide

C16H25FN3O3S+ — CID 9493181

IUPAC(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-8-18-16(21)13(2)19-9-11-20(12-10-19)24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1
InChIKeyKAJQPZLQRVIYRB-CYBMUJFWSA-O
MW358.46 g/mol
LogP-0.37
Rot. Bonds6

About (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide

(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide (PubChem CID 9493181) has the molecular formula C16H25FN3O3S+ and a molecular weight of 358.46 g/mol. Its IUPAC name is (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
PubChem CID9493181
Molecular FormulaC16H25FN3O3S+
Molecular Weight358.46 g/mol
Exact Mass358.16
IUPAC Name(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H24FN3O3S/c1-3-8-18-16(21)13(2)19-9-11-20(12-10-19)24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1
InChIKeyKAJQPZLQRVIYRB-CYBMUJFWSA-O
XLogP-0.37
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 5-0.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493174
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8688198
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8747111
(2S)-N-ethyl-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]propanamide
CID 8688391
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493110
(2S)-N-benzyl-2-[4-(3-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8517053
(2R)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 11931741
(2R)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-ium-1-yl]-N-ethylpropanamide
CID 8599792
(2R)-2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-propylpropanamide
CID 9492812
(2R)-2-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-N-prop-2-enylpropanamide
CID 9493105

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide?
The IUPAC name of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide (CID 9493181) is (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide is CCCNC(=O)[C@@H](C)[NH+]1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide?
The InChIKey is KAJQPZLQRVIYRB-CYBMUJFWSA-O. The full InChI is InChI=1S/C16H24FN3O3S/c1-3-8-18-16(21)13(2)19-9-11-20(12-10-19)24(22,23)15-6-4-14(17)5-7-15/h4-7,13H,3,8-12H2,1-2H3,(H,18,21)/p+1/t13-/m1/s1.
What are the key properties of (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide?
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide has a molecular weight of 358.46 g/mol, XLogP of -0.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-propylpropanamide is sourced from PubChem (CID 9493181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).