(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide

C14H22N3O3S+ — CID 8692524

IUPAC(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-12(14(18)15-2)16-8-10-17(11-9-16)21(19,20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)/p+1/t12-/m0/s1
InChIKeyZXXUKPIDIWKYGZ-LBPRGKRZSA-O
MW312.41 g/mol
LogP-1.29
Rot. Bonds4

About (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide

(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide (PubChem CID 8692524) has the molecular formula C14H22N3O3S+ and a molecular weight of 312.41 g/mol. Its IUPAC name is (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
PubChem CID8692524
Molecular FormulaC14H22N3O3S+
Molecular Weight312.41 g/mol
Exact Mass312.14
IUPAC Name(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
SMILESCNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C14H21N3O3S/c1-12(14(18)15-2)16-8-10-17(11-9-16)21(19,20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)/p+1/t12-/m0/s1
InChIKeyZXXUKPIDIWKYGZ-LBPRGKRZSA-O
XLogP-1.29
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 5-1.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-tert-butylpropanamide
CID 9493907
methyl N-[(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanoyl]carbamate
CID 8692674
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(4-methoxyphenyl)propanamide
CID 9493902
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,6-difluorophenyl)propanamide
CID 9493941
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493976
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 9493979
(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-piperidin-1-ium-1-ylpropan-1-one
CID 9249678
(2S)-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-phenylpropanamide
CID 2656181
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 8743342
(2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-[2-[(2S)-butan-2-yl]phenyl]propanamide
CID 8743302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide (CID 8692524) is (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide is CNC(=O)[C@H](C)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
The InChIKey is ZXXUKPIDIWKYGZ-LBPRGKRZSA-O. The full InChI is InChI=1S/C14H21N3O3S/c1-12(14(18)15-2)16-8-10-17(11-9-16)21(19,20)13-6-4-3-5-7-13/h3-7,12H,8-11H2,1-2H3,(H,15,18)/p+1/t12-/m0/s1.
What are the key properties of (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide?
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide has a molecular weight of 312.41 g/mol, XLogP of -1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide is sourced from PubChem (CID 8692524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).