2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol

C13H21N3O3S — CID 62885207

IUPAC2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
SMILESCN(C)CC1CCCN1S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C13H21N3O3S/c1-15(2)9-10-4-3-7-16(10)20(18,19)11-5-6-13(17)12(14)8-11/h5-6,8,10,17H,3-4,7,9,14H2,1-2H3
InChIKeyXSDVFEOXOFTHEQ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.69
Rot. Bonds4

About 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol

2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol (PubChem CID 62885207) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol.

Molecular Properties

Compound Name2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
PubChem CID62885207
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol
SMILESCN(C)CC1CCCN1S(=O)(=O)c1ccc(O)c(N)c1
InChIInChI=1S/C13H21N3O3S/c1-15(2)9-10-4-3-7-16(10)20(18,19)11-5-6-13(17)12(14)8-11/h5-6,8,10,17H,3-4,7,9,14H2,1-2H3
InChIKeyXSDVFEOXOFTHEQ-UHFFFAOYSA-N
XLogP0.69
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methoxyaniline
CID 62886601
2-amino-4-[2-(2-hydroxyethyl)piperidin-1-yl]sulfonylphenol
CID 43104623
5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoro-2-methylaniline
CID 116791826
3-chloro-5-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-2-methylaniline
CID 62886779
1-[1-(4-hydrazinylphenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 62887801
1-[1-(4-bromo-3-fluorophenyl)sulfonylpyrrolidin-2-yl]-N,N-dimethylmethanamine
CID 103821543
2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-5-methylaniline
CID 62885554
4-bromo-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylaniline
CID 62886965
5-(2-ethylpyrrolidin-1-yl)sulfonyl-2-methylaniline
CID 54883049
2-amino-4-[4-(dimethylamino)piperidin-1-yl]sulfonylphenol
CID 43585652
[1-(3-amino-4-bromophenyl)sulfonylpiperidin-2-yl]methanol
CID 115328812
4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonyl-3-fluoroaniline
CID 62885550

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol?
The IUPAC name of 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol (CID 62885207) is 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol.
What is the SMILES notation for 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol?
The canonical SMILES for 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol is CN(C)CC1CCCN1S(=O)(=O)c1ccc(O)c(N)c1.
What is the InChIKey of 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol?
The InChIKey is XSDVFEOXOFTHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-15(2)9-10-4-3-7-16(10)20(18,19)11-5-6-13(17)12(14)8-11/h5-6,8,10,17H,3-4,7,9,14H2,1-2H3.
What are the key properties of 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol?
2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol has a molecular weight of 299.40 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]sulfonylphenol is sourced from PubChem (CID 62885207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).