1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C19H28N4O4S — CID 155493668

IUPAC1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccccc2OCCn2ccnc2)C[C@@H]1O
InChIInChI=1S/C19H28N4O4S/c1-21(2)28(25,26)14-17-12-23(13-18(17)24)11-16-5-3-4-6-19(16)27-10-9-22-8-7-20-15-22/h3-8,15,17-18,24H,9-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyGYQVQIRYMDKFHZ-ROUUACIJSA-N
MW408.52 g/mol
LogP0.65
Rot. Bonds9

About 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 155493668) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

Compound Name1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
PubChem CID155493668
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC Name1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
SMILESCN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccccc2OCCn2ccnc2)C[C@@H]1O
InChIInChI=1S/C19H28N4O4S/c1-21(2)28(25,26)14-17-12-23(13-18(17)24)11-16-5-3-4-6-19(16)27-10-9-22-8-7-20-15-22/h3-8,15,17-18,24H,9-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyGYQVQIRYMDKFHZ-ROUUACIJSA-N
XLogP0.65
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The IUPAC name of 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 155493668) is 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.
What is the SMILES notation for 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The canonical SMILES for 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is CN(C)S(=O)(=O)C[C@@H]1CN(Cc2ccccc2OCCn2ccnc2)C[C@@H]1O.
What is the InChIKey of 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
The InChIKey is GYQVQIRYMDKFHZ-ROUUACIJSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-21(2)28(25,26)14-17-12-23(13-18(17)24)11-16-5-3-4-6-19(16)27-10-9-22-8-7-20-15-22/h3-8,15,17-18,24H,9-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?
1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 408.52 g/mol, XLogP of 0.65, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-4-hydroxy-1-[[2-(2-imidazol-1-ylethoxy)phenyl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 155493668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).