(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide

C20H30N3O4S+ — CID 9337827

IUPAC(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-15(20(25)21-18-5-3-4-6-18)22-11-13-23(14-12-22)28(26,27)19-9-7-17(8-10-19)16(2)24/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,21,25)/p+1/t15-/m0/s1
InChIKeyNNEKNJKZQYTTOF-HNNXBMFYSA-O
MW408.54 g/mol
LogP0.23
Rot. Bonds6

About (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide (PubChem CID 9337827) has the molecular formula C20H30N3O4S+ and a molecular weight of 408.54 g/mol. Its IUPAC name is (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
PubChem CID9337827
Molecular FormulaC20H30N3O4S+
Molecular Weight408.54 g/mol
Exact Mass408.20
IUPAC Name(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
SMILESCC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)cc1
InChIInChI=1S/C20H29N3O4S/c1-15(20(25)21-18-5-3-4-6-18)22-11-13-23(14-12-22)28(26,27)19-9-7-17(8-10-19)16(2)24/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,21,25)/p+1/t15-/m0/s1
InChIKeyNNEKNJKZQYTTOF-HNNXBMFYSA-O
XLogP0.23
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710753
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8512575
(2R)-N-(cyclopentylcarbamoyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 9493229
(2R)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8762061
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2R)-N-(4-acetylphenyl)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8004143
(2S)-2-[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopropylpropanamide
CID 8710855
(2R)-N-cyclopentyl-2-[4-(2-fluorophenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8512706
(2S)-N-cyclopentyl-2-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propanamide
CID 2454173
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830625

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide?
The IUPAC name of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide (CID 9337827) is (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide.
What is the SMILES notation for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide?
The canonical SMILES for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide is CC(=O)c1ccc(S(=O)(=O)N2CC[NH+]([C@@H](C)C(=O)NC3CCCC3)CC2)cc1.
What is the InChIKey of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide?
The InChIKey is NNEKNJKZQYTTOF-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H29N3O4S/c1-15(20(25)21-18-5-3-4-6-18)22-11-13-23(14-12-22)28(26,27)19-9-7-17(8-10-19)16(2)24/h7-10,15,18H,3-6,11-14H2,1-2H3,(H,21,25)/p+1/t15-/m0/s1.
What are the key properties of (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide?
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide has a molecular weight of 408.54 g/mol, XLogP of 0.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide is sourced from PubChem (CID 9337827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).