(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide

C20H30N3O5S+ — CID 8512575

IUPAC(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29N3O5S/c1-15(20(24)21-16-4-2-3-5-16)22-8-10-23(11-9-22)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,2-5,8-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeySSZUKUGSAQLQHK-HNNXBMFYSA-O
MW424.54 g/mol
LogP-0.21
Rot. Bonds5

About (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide

(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide (PubChem CID 8512575) has the molecular formula C20H30N3O5S+ and a molecular weight of 424.54 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
PubChem CID8512575
Molecular FormulaC20H30N3O5S+
Molecular Weight424.54 g/mol
Exact Mass424.19
IUPAC Name(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
SMILESC[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C20H29N3O5S/c1-15(20(24)21-16-4-2-3-5-16)22-8-10-23(11-9-22)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,2-5,8-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1
InChIKeySSZUKUGSAQLQHK-HNNXBMFYSA-O
XLogP-0.21
TPSA89.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 5-0.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 8688934
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-N-(2-methylpropyl)propanamide
CID 9493245
(2R)-N-cyclopentyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8514498
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-ium-1-yl]-N-cyclopentylpropanamide
CID 9337827
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxylate
CID 42900365
(2R)-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 2577635
(2S)-N-cyclopropyl-2-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-ium-1-yl]propanamide
CID 8556538
(2R)-N-cyclopropyl-2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanamide
CID 8559438
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
N-cycloheptyl-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-phenylpiperidine-4-carboxamide
CID 30837376
(2S)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101288
(2R)-N-cyclohexyl-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 2101289

Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
The IUPAC name of (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide (CID 8512575) is (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide.
What is the SMILES notation for (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
The canonical SMILES for (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide is C[C@@H](C(=O)NC1CCCC1)[NH+]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
The InChIKey is SSZUKUGSAQLQHK-HNNXBMFYSA-O. The full InChI is InChI=1S/C20H29N3O5S/c1-15(20(24)21-16-4-2-3-5-16)22-8-10-23(11-9-22)29(25,26)17-6-7-18-19(14-17)28-13-12-27-18/h6-7,14-16H,2-5,8-13H2,1H3,(H,21,24)/p+1/t15-/m0/s1.
What are the key properties of (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide?
(2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide has a molecular weight of 424.54 g/mol, XLogP of -0.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-ium-1-yl]propanamide is sourced from PubChem (CID 8512575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).