(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide

C17H26N3O3S+ — CID 8711888

IUPAC(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S/c1-14(17(21)18-16-7-8-16)19-9-11-20(12-10-19)24(22,23)13-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,18,21)/p+1/t14-/m0/s1
InChIKeyJJTIKTZRBBXUAP-AWEZNQCLSA-O
MW352.48 g/mol
LogP-0.62
Rot. Bonds6

About (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide

(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide (PubChem CID 8711888) has the molecular formula C17H26N3O3S+ and a molecular weight of 352.48 g/mol. Its IUPAC name is (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
PubChem CID8711888
Molecular FormulaC17H26N3O3S+
Molecular Weight352.48 g/mol
Exact Mass352.17
IUPAC Name(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide
SMILESC[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C17H25N3O3S/c1-14(17(21)18-16-7-8-16)19-9-11-20(12-10-19)24(22,23)13-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,18,21)/p+1/t14-/m0/s1
InChIKeyJJTIKTZRBBXUAP-AWEZNQCLSA-O
XLogP-0.62
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-[(1S,2R,3S)-2,3-dimethylcyclohexyl]propanamide
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CID 9443159
(2R)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)propanamide
CID 9443163
N-(1-benzylsulfonylpiperidin-4-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119795840
1-(1-benzylsulfonylpiperidin-4-yl)-3-propan-2-ylurea
CID 110823299
2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(cyclopropylcarbamoyl)acetamide
CID 9443333
(2R)-N-benzyl-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-ethylpropanamide
CID 9443239
(2S)-N-cyclopropyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8553928
(2S)-N-cyclopropyl-2-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8710428
(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-[(2S)-4-phenylbutan-2-yl]piperidine-4-carboxamide
CID 29204152

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide?
The IUPAC name of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide (CID 8711888) is (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide is C[C@@H](C(=O)NC1CC1)[NH+]1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide?
The InChIKey is JJTIKTZRBBXUAP-AWEZNQCLSA-O. The full InChI is InChI=1S/C17H25N3O3S/c1-14(17(21)18-16-7-8-16)19-9-11-20(12-10-19)24(22,23)13-15-5-3-2-4-6-15/h2-6,14,16H,7-13H2,1H3,(H,18,21)/p+1/t14-/m0/s1.
What are the key properties of (2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide?
(2S)-2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-cyclopropylpropanamide has a molecular weight of 352.48 g/mol, XLogP of -0.62, 6 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)-N-cyclopropylpropanamide is sourced from PubChem (CID 8711888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).