4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide

C13H21N3O3S — CID 115964836

IUPAC4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(N2CCC(CO)C2)c1
InChIInChI=1S/C13H21N3O3S/c1-15(2)20(18,19)11-3-4-12(14)13(7-11)16-6-5-10(8-16)9-17/h3-4,7,10,17H,5-6,8-9,14H2,1-2H3
InChIKeyYTYNUUBQCBUGOS-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.34
Rot. Bonds4

About 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide

4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 115964836) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID115964836
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(N)c(N2CCC(CO)C2)c1
InChIInChI=1S/C13H21N3O3S/c1-15(2)20(18,19)11-3-4-12(14)13(7-11)16-6-5-10(8-16)9-17/h3-4,7,10,17H,5-6,8-9,14H2,1-2H3
InChIKeyYTYNUUBQCBUGOS-UHFFFAOYSA-N
XLogP0.34
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 ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 112624080
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
CID 102777266
3-amino-4-(3-ethylpiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 43584159
4-amino-N,N-dimethyl-3-thiomorpholin-4-ylbenzenesulfonamide
CID 82900313
4-amino-N,N-dimethyl-3-morpholin-4-ylbenzenesulfonamide
CID 82899628
4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)-N,N-dimethylbenzenesulfonamide
CID 82899679
3-amino-4-(4-methoxypiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 43372899
4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
CID 82902880
4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide
CID 82898967
4-amino-3-(cyclopropylmethoxy)-N,N-dimethylbenzenesulfonamide
CID 82900891
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 115964836) is 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccc(N)c(N2CCC(CO)C2)c1.
What is the InChIKey of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is YTYNUUBQCBUGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-15(2)20(18,19)11-3-4-12(14)13(7-11)16-6-5-10(8-16)9-17/h3-4,7,10,17H,5-6,8-9,14H2,1-2H3.
What are the key properties of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 115964836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).