ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate

C17H24N2O5S2 — CID 8604596

IUPACethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H24N2O5S2/c1-3-24-16(20)12-25-13(2)17(21)18-14-6-8-15(9-7-14)26(22,23)19-10-4-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,21)/t13-/m1/s1
InChIKeyWACNNKVKIUGGJK-CYBMUJFWSA-N
MW400.52 g/mol
LogP2.09
Rot. Bonds8

About ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate

ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate (PubChem CID 8604596) has the molecular formula C17H24N2O5S2 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
PubChem CID8604596
Molecular FormulaC17H24N2O5S2
Molecular Weight400.52 g/mol
Exact Mass400.11
IUPAC Nameethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate
SMILESCCOC(=O)CS[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H24N2O5S2/c1-3-24-16(20)12-25-13(2)17(21)18-14-6-8-15(9-7-14)26(22,23)19-10-4-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,21)/t13-/m1/s1
InChIKeyWACNNKVKIUGGJK-CYBMUJFWSA-N
XLogP2.09
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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[(2S)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl] 2-ethoxyacetate
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ethyl 2-[[5-amino-4-[1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)butan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 46306548
2-[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl]sulfanylpropanoic acid
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(2S)-2-cyclopentylsulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7825678
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
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ethyl 4-[4-(azepan-1-ylsulfonyl)anilino]-4-oxobut-2-enoate
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(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
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methyl 3-[(2R)-1-(4-morpholin-4-ylsulfonylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766278
2-(4-bromophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4821866
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377
(2R)-2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate (CID 8604596) is ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate is CCOC(=O)CS[C@H](C)C(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate?
The InChIKey is WACNNKVKIUGGJK-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N2O5S2/c1-3-24-16(20)12-25-13(2)17(21)18-14-6-8-15(9-7-14)26(22,23)19-10-4-5-11-19/h6-9,13H,3-5,10-12H2,1-2H3,(H,18,21)/t13-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate?
ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate has a molecular weight of 400.52 g/mol, XLogP of 2.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-oxo-1-(4-pyrrolidin-1-ylsulfonylanilino)propan-2-yl]sulfanylacetate is sourced from PubChem (CID 8604596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).