ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate

C17H24N2O5S2 — CID 9445352

IUPACethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O5S2/c1-3-24-16(20)13-25-14(2)17(21)18-9-11-19(12-10-18)26(22,23)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m0/s1
InChIKeyCPIZQMJCDWGQIN-AWEZNQCLSA-N
MW400.52 g/mol
LogP1.20
Rot. Bonds7

About ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate

ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate (PubChem CID 9445352) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
PubChem CID9445352
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C17H24N2O5S2/c1-3-24-16(20)13-25-14(2)17(21)18-9-11-19(12-10-18)26(22,23)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m0/s1
InChIKeyCPIZQMJCDWGQIN-AWEZNQCLSA-N
XLogP1.20
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(3-methylquinoxalin-2-yl)methylsulfanyl]propan-1-one
CID 42896335
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-ethylbutan-1-one
CID 17191200
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-bromopropan-1-one
CID 107903486
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
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1-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylsulfanylethanone
CID 26865936
ethyl 1-[1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 45353877
N-[1-[4-(benzenesulfonyl)piperazin-1-yl]-3-methyl-1-oxopentan-2-yl]benzamide
CID 55339430
ethyl 4-[(2R)-2-[[1-(benzenesulfonyl)piperidine-4-carbonyl]amino]propanoyl]piperazine-1-carboxylate
CID 124651126
ethyl 2-[4-(4-phenylphenyl)sulfonylpiperazin-1-yl]acetate
CID 3809262
4-amino-1-[4-(benzenesulfonyl)-1,4-diazepan-1-yl]pentan-1-one;hydrochloride
CID 120561211
ethyl 1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidine-4-carboxylate
CID 8931140
N-(4-methylphenyl)-2-[1-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-1-oxopropan-2-yl]sulfanylacetamide
CID 43054521

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate (CID 9445352) is ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate is CCOC(=O)CS[C@@H](C)C(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate?
The InChIKey is CPIZQMJCDWGQIN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c1-3-24-16(20)13-25-14(2)17(21)18-9-11-19(12-10-18)26(22,23)15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate?
ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate has a molecular weight of 400.52 g/mol, XLogP of 1.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]sulfanylacetate is sourced from PubChem (CID 9445352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).