1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C14H20Cl2N2O3S — CID 134697998

IUPAC1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cccc(Cl)c2Cl)C[C@H]1O
InChIInChI=1S/C14H20Cl2N2O3S/c1-17(2)22(20,21)9-11-7-18(8-13(11)19)6-10-4-3-5-12(15)14(10)16/h3-5,11,13,19H,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyNWZAUIUXKJZQCL-WCQYABFASA-N
MW367.30 g/mol
LogP1.68
Rot. Bonds5

About 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 134697998) has the molecular formula C14H20Cl2N2O3S and a molecular weight of 367.30 g/mol. Its IUPAC name is 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID134697998
Molecular FormulaC14H20Cl2N2O3S
Molecular Weight367.30 g/mol
Exact Mass366.06
IUPAC Name1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2cccc(Cl)c2Cl)C[C@H]1O
InChIInChI=1S/C14H20Cl2N2O3S/c1-17(2)22(20,21)9-11-7-18(8-13(11)19)6-10-4-3-5-12(15)14(10)16/h3-5,11,13,19H,6-9H2,1-2H3/t11-,13+/m0/s1
InChIKeyNWZAUIUXKJZQCL-WCQYABFASA-N
XLogP1.68
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R,4S)-1-[(3-fluoro-2-methoxyphenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134707476
1-[(3R,4R)-4-hydroxy-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134701493
1-[(3R,4R)-1-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134699587
1-[(3R,4R)-4-hydroxy-1-[(6-methoxy-2,3-dihydro-1H-inden-5-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134706006
(3aR,6aS)-2-[(2,3-dichlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 138809540
1-[(3R,4R)-4-hydroxy-1-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134708456
1-[(3R,4R)-1-[2-(2,3-dimethylphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134703781
1-[(3R,4R)-1-[2-(3-ethoxyphenoxy)ethyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134714467
1-[(3R,4R)-4-hydroxy-1-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134702513
1-[(3R,4S)-4-hydroxy-1-(1H-indol-5-ylmethyl)pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713390
1-[(3R,4S)-1-[2-(3-chloro-4-hydroxyphenyl)acetyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134713858
1-[(3R,4R)-4-hydroxy-1-[(2-methyl-6-oxo-1H-pyrimidin-4-yl)methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 137313987

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 134697998) is 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2cccc(Cl)c2Cl)C[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is NWZAUIUXKJZQCL-WCQYABFASA-N. The full InChI is InChI=1S/C14H20Cl2N2O3S/c1-17(2)22(20,21)9-11-7-18(8-13(11)19)6-10-4-3-5-12(15)14(10)16/h3-5,11,13,19H,6-9H2,1-2H3/t11-,13+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 367.30 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-[(2,3-dichlorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 134697998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).