3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

C15H21NO5S — CID 91789515

IUPAC3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCS(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C15H21NO5S/c1-2-21-14-11-16(10-13(14)17)15(18)8-9-22(19,20)12-6-4-3-5-7-12/h3-7,13-14,17H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyYJQJPERBJVVRND-KBPBESRZSA-N
MW327.40 g/mol
LogP0.46
Rot. Bonds6

About 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one

3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 91789515) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID91789515
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCCO[C@H]1CN(C(=O)CCS(=O)(=O)c2ccccc2)C[C@@H]1O
InChIInChI=1S/C15H21NO5S/c1-2-21-14-11-16(10-13(14)17)15(18)8-9-22(19,20)12-6-4-3-5-7-12/h3-7,13-14,17H,2,8-11H2,1H3/t13-,14-/m0/s1
InChIKeyYJQJPERBJVVRND-KBPBESRZSA-N
XLogP0.46
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(Benzenesulfonyl)-2-hydroxypropyl]pyrrolidin-2-one
CID 2726018
1-(2,6-Dimethylmorpholin-4-yl)-3-(phenylsulfonyl)propan-1-one
CID 3163454
3-(benzenesulfonyl)-1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]propan-1-one
CID 74234702
4-[2-(Phenylsulfonyl)ethyl]-1,4-oxazepan-6-ol
CID 70773750
3-(benzenesulfonyl)-1-[(3S,4S)-3-fluoro-4-hydroxypyrrolidin-1-yl]propan-1-one
CID 164639278
1-[3-(4-Fluorophenyl)sulfonylpyrrolidin-1-yl]-3-hydroxy-2,2-dimethylpropan-1-one
CID 134373870
3-(2-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylpropanamide
CID 61580941
3-(4-fluorophenyl)sulfanyl-N-(2-hydroxy-3-methoxypropyl)-N-methylpropanamide
CID 61582696
3-(2-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918300
3-(4-Fluorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62918462
3-(2-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66260670
3-(4-fluorophenyl)sulfanyl-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66291630

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one (CID 91789515) is 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is CCO[C@H]1CN(C(=O)CCS(=O)(=O)c2ccccc2)C[C@@H]1O.
What is the InChIKey of 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is YJQJPERBJVVRND-KBPBESRZSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-2-21-14-11-16(10-13(14)17)15(18)8-9-22(19,20)12-6-4-3-5-7-12/h3-7,13-14,17H,2,8-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one?
3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 327.40 g/mol, XLogP of 0.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-1-[(3S,4S)-3-ethoxy-4-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 91789515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).