1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C15H21ClN2O5S — CID 134713858

IUPAC1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)C[C@H]1O
InChIInChI=1S/C15H21ClN2O5S/c1-17(2)24(22,23)9-11-7-18(8-14(11)20)15(21)6-10-3-4-13(19)12(16)5-10/h3-5,11,14,19-20H,6-9H2,1-2H3/t11-,14+/m0/s1
InChIKeyOFZWBADEYDQWRE-SMDDNHRTSA-N
MW376.86 g/mol
LogP0.30
Rot. Bonds5

About 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134713858) has the molecular formula C15H21ClN2O5S and a molecular weight of 376.86 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134713858
Molecular FormulaC15H21ClN2O5S
Molecular Weight376.86 g/mol
Exact Mass376.09
IUPAC Name1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)C[C@H]1O
InChIInChI=1S/C15H21ClN2O5S/c1-17(2)24(22,23)9-11-7-18(8-14(11)20)15(21)6-10-3-4-13(19)12(16)5-10/h3-5,11,14,19-20H,6-9H2,1-2H3/t11-,14+/m0/s1
InChIKeyOFZWBADEYDQWRE-SMDDNHRTSA-N
XLogP0.30
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.86
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R,4R)-4-hydroxy-1-[2-(3-methylphenyl)acetyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714704
2-(3-chloro-4-hydroxyphenyl)-1-[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]ethanone
CID 91764658
1-[(3R,4S)-1-[2-(5-fluoro-2-methylphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699541
1-[(3R,4S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697804
1-(3-azabicyclo[3.3.1]nonan-3-yl)-2-(3-chloro-4-hydroxyphenyl)ethanone
CID 171153310
1-[(3R,4R)-1-(4-chloro-3-methylbenzoyl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134711471
1-[(3R,4R)-4-hydroxy-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 171140355
1-[(3R,4R)-1-[3-[5-(4-chlorophenyl)-1H-pyrrol-2-yl]propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134704737
1-[(3R,4S)-4-hydroxy-1-(2,4,5-trifluorobenzoyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706591
1-[(3R,4R)-4-hydroxy-1-[3-(2-methylpyrazol-3-yl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134698478
1-[(3R,4R)-4-hydroxy-1-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 157017882
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697998

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134713858) is 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(C(=O)Cc2ccc(O)c(Cl)c2)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is OFZWBADEYDQWRE-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H21ClN2O5S/c1-17(2)24(22,23)9-11-7-18(8-14(11)20)15(21)6-10-3-4-13(19)12(16)5-10/h3-5,11,14,19-20H,6-9H2,1-2H3/t11-,14+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 376.86 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134713858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).