(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide

C14H22N3O3S+ — CID 9443159

IUPAC(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-12(14(15)18)16-7-9-17(10-8-16)21(19,20)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,15,18)/p+1/t12-/m0/s1
InChIKeyAHDREBBCYWLUER-LBPRGKRZSA-O
MW312.41 g/mol
LogP-1.41
Rot. Bonds5

About (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide

(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide (PubChem CID 9443159) has the molecular formula C14H22N3O3S+ and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
PubChem CID9443159
Molecular FormulaC14H22N3O3S+
Molecular Weight312.41 g/mol
Exact Mass312.14
IUPAC Name(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
SMILESC[C@@H](C(N)=O)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-12(14(15)18)16-7-9-17(10-8-16)21(19,20)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,15,18)/p+1/t12-/m0/s1
InChIKeyAHDREBBCYWLUER-LBPRGKRZSA-O
XLogP-1.41
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-1.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
CID 8711888
(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
CID 9443239
(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
2-amino-1-(4-benzylsulfonylpiperazin-1-yl)propan-1-one
CID 119270045
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
CID 11932113
(1S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-1-phenylethanol
CID 9248196
(2S)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]propanamide
CID 8528578
3-(4-benzylsulfonylpiperazin-1-yl)-2-methylpropan-1-amine
CID 43252306
1-(4-benzylsulfonylpiperazin-1-yl)-2-ethylbutan-1-one
CID 78779180
4-benzylsulfonylpiperazine-1-carbaldehyde
CID 3750884

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide?
The IUPAC name of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide (CID 9443159) is (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide.
What is the SMILES notation for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide?
The canonical SMILES for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide is C[C@@H](C(N)=O)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide?
The InChIKey is AHDREBBCYWLUER-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H21N3O3S/c1-12(14(15)18)16-7-9-17(10-8-16)21(19,20)11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H2,15,18)/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide?
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide has a molecular weight of 312.41 g/mol, XLogP of -1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide is sourced from PubChem (CID 9443159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).