3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

C14H22N2O3S — CID 112734019

IUPAC3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CN2CCC[C@H]2CO)c1
InChIInChI=1S/C14H22N2O3S/c1-15(2)20(18,19)14-7-3-5-12(9-14)10-16-8-4-6-13(16)11-17/h3,5,7,9,13,17H,4,6,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyJHSRKZVMOJMLRI-ZDUSSCGKSA-N
MW298.41 g/mol
LogP0.89
Rot. Bonds5

About 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide

3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 112734019) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID112734019
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1cccc(CN2CCC[C@H]2CO)c1
InChIInChI=1S/C14H22N2O3S/c1-15(2)20(18,19)14-7-3-5-12(9-14)10-16-8-4-6-13(16)11-17/h3,5,7,9,13,17H,4,6,8,10-11H2,1-2H3/t13-/m0/s1
InChIKeyJHSRKZVMOJMLRI-ZDUSSCGKSA-N
XLogP0.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 119910755
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[1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol
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3-[[2-(hydroxymethyl)piperidin-1-yl]methyl]-N,N-dimethylbenzamide
CID 110901980
[(2R)-1-[(3-aminophenyl)methyl]pyrrolidin-2-yl]methanol;hydrochloride
CID 70142040
methyl 3-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62734235
3-[(4-hydroxy-3-methylpiperidin-1-yl)methyl]-N,N-dimethylbenzenesulfonamide
CID 114681418
N-[3-[[(2S)-2-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]methyl]phenyl]acetamide
CID 97045433
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenol
CID 82979279
[3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]phenyl]boronic acid
CID 62888648
2-amino-N-[[3-[4-[[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]phenyl]phenyl]methyl]-N-methylacetamide
CID 70572392
1-[3-(dimethylsulfamoyl)phenyl]-3-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]thiourea
CID 8660227

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide (CID 112734019) is 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1cccc(CN2CCC[C@H]2CO)c1.
What is the InChIKey of 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is JHSRKZVMOJMLRI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-15(2)20(18,19)14-7-3-5-12(9-14)10-16-8-4-6-13(16)11-17/h3,5,7,9,13,17H,4,6,8,10-11H2,1-2H3/t13-/m0/s1.
What are the key properties of 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide?
3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 298.41 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 112734019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).