4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide

C14H23N3O3S — CID 102777266

IUPAC4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC1CCN(c2cc(S(=O)(=O)N(C)C)ccc2N)C1CO
InChIInChI=1S/C14H23N3O3S/c1-10-6-7-17(14(10)9-18)13-8-11(4-5-12(13)15)21(19,20)16(2)3/h4-5,8,10,14,18H,6-7,9,15H2,1-3H3
InChIKeyXWKNVZBTIZAFCN-UHFFFAOYSA-N
MW313.42 g/mol
LogP0.73
Rot. Bonds4

About 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide

4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide (PubChem CID 102777266) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
PubChem CID102777266
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide
SMILESCC1CCN(c2cc(S(=O)(=O)N(C)C)ccc2N)C1CO
InChIInChI=1S/C14H23N3O3S/c1-10-6-7-17(14(10)9-18)13-8-11(4-5-12(13)15)21(19,20)16(2)3/h4-5,8,10,14,18H,6-7,9,15H2,1-3H3
InChIKeyXWKNVZBTIZAFCN-UHFFFAOYSA-N
XLogP0.73
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.73
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,N-dimethylbenzenesulfonamide
CID 115964836
4-amino-N,N-dimethyl-3-(2-methylazepan-1-yl)benzenesulfonamide
CID 82902880
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102777517
4-amino-N,N-dimethyl-3-(2-propan-2-ylpyrrolidin-1-yl)benzenesulfonamide
CID 82902010
4-amino-3-(2-azabicyclo[2.2.1]heptan-2-yl)-N,N-dimethylbenzenesulfonamide
CID 82898967
4-amino-N,N-dimethyl-3-thiomorpholin-4-ylbenzenesulfonamide
CID 82900313
4-amino-N,N-dimethyl-3-morpholin-4-ylbenzenesulfonamide
CID 82899628
[1-(4-amino-3-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777435
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
[1-(4-amino-2-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777305
4-amino-N,N-dimethyl-3-(1,2-oxazolidin-2-yl)benzenesulfonamide
CID 113375357

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide (CID 102777266) is 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide is CC1CCN(c2cc(S(=O)(=O)N(C)C)ccc2N)C1CO.
What is the InChIKey of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is XWKNVZBTIZAFCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10-6-7-17(14(10)9-18)13-8-11(4-5-12(13)15)21(19,20)16(2)3/h4-5,8,10,14,18H,6-7,9,15H2,1-3H3.
What are the key properties of 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide?
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 102777266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).