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

C12H19N3O3S — CID 112624080

IUPAC4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCC(CO)C2)c1
InChIInChI=1S/C12H19N3O3S/c1-14-19(17,18)10-2-3-11(13)12(6-10)15-5-4-9(7-15)8-16/h2-3,6,9,14,16H,4-5,7-8,13H2,1H3
InChIKeyDXWYEVHNJLPQKY-UHFFFAOYSA-N
MW285.37 g/mol
LogP-0.00
Rot. Bonds4

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

4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide (PubChem CID 112624080) has the molecular formula C12H19N3O3S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
PubChem CID112624080
Molecular FormulaC12H19N3O3S
Molecular Weight285.37 g/mol
Exact Mass285.11
IUPAC Name4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(N)c(N2CCC(CO)C2)c1
InChIInChI=1S/C12H19N3O3S/c1-14-19(17,18)10-2-3-11(13)12(6-10)15-5-4-9(7-15)8-16/h2-3,6,9,14,16H,4-5,7-8,13H2,1H3
InChIKeyDXWYEVHNJLPQKY-UHFFFAOYSA-N
XLogP-0.00
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 5-0.00
H-Bond Donors ≤ 53
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-3-(4-hydroxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 82899314
3-[4-(4-amino-3-fluorophenyl)piperazine-1-carbonyl]-4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 89165483
[1-(2-amino-4-methylsulfonylphenyl)pyrrolidin-3-yl]methanol
CID 112623984
4-amino-N-methyl-3-(3-methylpiperidin-1-yl)benzenesulfonamide
CID 82898767
4-amino-3-(3-methoxypiperidin-1-yl)-N-methylbenzenesulfonamide
CID 102955794
4-[4-(hydroxymethyl)piperidin-1-yl]-N-methylbenzenesulfonamide
CID 61146860
4-amino-3-(azepan-1-yl)-N-methylbenzenesulfonamide
CID 82899212
4-amino-N-methyl-3-(2-methylpyrrolidin-1-yl)benzenesulfonamide
CID 82899494
3-amino-N-methyl-4-(4-methylpiperidin-1-yl)benzenesulfonamide
CID 43449076
[1-(3-amino-4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanol
CID 112623881
4-amino-3-[3-(2-hydroxyethyl)piperidin-1-yl]benzenesulfonamide
CID 107226922

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide (CID 112624080) is 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(N)c(N2CCC(CO)C2)c1.
What is the InChIKey of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
The InChIKey is DXWYEVHNJLPQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S/c1-14-19(17,18)10-2-3-11(13)12(6-10)15-5-4-9(7-15)8-16/h2-3,6,9,14,16H,4-5,7-8,13H2,1H3.
What are the key properties of 4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide?
4-amino-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide has a molecular weight of 285.37 g/mol, XLogP of -0.00, 4 rotatable bonds, 3 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-methylbenzenesulfonamide is sourced from PubChem (CID 112624080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).