1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol

C11H16N2O4S — CID 106668585

IUPAC1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol
SMILESNCc1cccc(S(=O)(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C11H16N2O4S/c12-5-8-2-1-3-9(4-8)18(16,17)13-6-10(14)11(15)7-13/h1-4,10-11,14-15H,5-7,12H2
InChIKeyJCHCBPIFBZRGLM-UHFFFAOYSA-N
MW272.33 g/mol
LogP-1.13
Rot. Bonds3

About 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol

1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol (PubChem CID 106668585) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol
PubChem CID106668585
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Name1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol
SMILESNCc1cccc(S(=O)(=O)N2CC(O)C(O)C2)c1
InChIInChI=1S/C11H16N2O4S/c12-5-8-2-1-3-9(4-8)18(16,17)13-6-10(14)11(15)7-13/h1-4,10-11,14-15H,5-7,12H2
InChIKeyJCHCBPIFBZRGLM-UHFFFAOYSA-N
XLogP-1.13
TPSA103.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-hydroxyphenyl)sulfonylpyrrolidine-3,4-diol
CID 106670534
2-[1-[3-(aminomethyl)phenyl]sulfonylpiperidin-4-yl]oxyethanol
CID 82012695
1-[3-(aminomethyl)phenyl]sulfonyl-N-methylpiperidine-4-carboxamide
CID 43579055
1-[3-(aminomethyl)phenyl]sulfonyl-5-[(dimethylamino)methyl]pyrrolidin-3-ol
CID 66056012
1-[3-(1-hydroxyethyl)phenyl]sulfonylpyrrolidine-3,4-diol
CID 106672758
[3-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenyl]methanol
CID 103541145
[1-[3-(aminomethyl)phenyl]sulfonylazepan-2-yl]methanol
CID 116634411
[(3S,5R)-1-[3-(aminomethyl)phenyl]sulfonyl-5-(trifluoromethyl)piperidin-3-yl]-(1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 166794069
1-[3-(aminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106667658
(3R)-1-(3-ethylphenyl)sulfonylpiperidin-3-ol
CID 166824771
(3S,5S)-1-[3-(methoxymethyl)phenyl]sulfonyl-3,5-dimethylpiperidine
CID 95739230
(E)-3-[3-(3,4-dihydroxypyrrolidin-1-yl)sulfonylphenyl]prop-2-enoic acid
CID 106673603

Frequently Asked Questions

What is the IUPAC name of 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
The IUPAC name of 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol (CID 106668585) is 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol.
What is the SMILES notation for 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
The canonical SMILES for 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol is NCc1cccc(S(=O)(=O)N2CC(O)C(O)C2)c1.
What is the InChIKey of 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
The InChIKey is JCHCBPIFBZRGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c12-5-8-2-1-3-9(4-8)18(16,17)13-6-10(14)11(15)7-13/h1-4,10-11,14-15H,5-7,12H2.
What are the key properties of 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol?
1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol has a molecular weight of 272.33 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(aminomethyl)phenyl]sulfonylpyrrolidine-3,4-diol is sourced from PubChem (CID 106668585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).