methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

C16H21NO5S2 — CID 99982186

IUPACmethyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H21NO5S2/c1-22-16(19)12-23-13-7-9-17(11-13)15(18)8-10-24(20,21)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3/t13-/m0/s1
InChIKeyBMKVQCQGBMRNDF-ZDUSSCGKSA-N
MW371.48 g/mol
LogP1.36
Rot. Bonds7

About methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate

methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (PubChem CID 99982186) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
PubChem CID99982186
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC Namemethyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
SMILESCOC(=O)CS[C@H]1CCN(C(=O)CCS(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C16H21NO5S2/c1-22-16(19)12-23-13-7-9-17(11-13)15(18)8-10-24(20,21)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3/t13-/m0/s1
InChIKeyBMKVQCQGBMRNDF-ZDUSSCGKSA-N
XLogP1.36
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-Pyrrolidinone, 5-(ethylthio)-1-(phenylsulfonyl)-
CID 3078171
2-Pyrrolidinone, 5-(1-(methylethyl)thio)-1-(phenylsulfonyl)-
CID 3078172
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]ethanone
CID 57393121
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]propan-1-one
CID 57396619
methyl [(S)-1-(o-fluorophenylsulfonyl)-3-pyrrolidinylthio]acetate
CID 99982601
3-(Phenylsulfonyl)-1-(3-(pyrrolidin-1-ylmethyl)-1,4-thiazepan-4-yl)propan-1-one
CID 71801800
1-(4-(Methylsulfonyl)piperidin-1-yl)-3-(phenylthio)propan-1-one
CID 71805677
Ethyl 2-((phenylsulfonyl)methyl)pyrrolidine-1-carboxylate
CID 71805871
1-(3-(Methylthio)pyrrolidin-1-yl)-3-(phenylthio)propan-1-one
CID 72717836
1-(3-(Isobutylsulfonyl)azetidin-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 72718985
Methyl 2-((1-(3-(4-(methylsulfonyl)phenyl)propanoyl)pyrrolidin-3-yl)thio)acetate
CID 86264267
1-[(S)-3-(phenylsulfonyl)-1-pyrrolidinyl]-4-penten-1-one
CID 97414955

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The IUPAC name of methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate (CID 99982186) is methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is COC(=O)CS[C@H]1CCN(C(=O)CCS(=O)(=O)c2ccccc2)C1.
What is the InChIKey of methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
The InChIKey is BMKVQCQGBMRNDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5S2/c1-22-16(19)12-23-13-7-9-17(11-13)15(18)8-10-24(20,21)14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3/t13-/m0/s1.
What are the key properties of methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate?
methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate has a molecular weight of 371.48 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-1-[3-(benzenesulfonyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate is sourced from PubChem (CID 99982186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).