3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide

C12H19N3O4S — CID 103530617

IUPAC3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide
SMILESCOC1CN(c2ccc(S(N)(=O)=O)cc2N)CC1OC
InChIInChI=1S/C12H19N3O4S/c1-18-11-6-15(7-12(11)19-2)10-4-3-8(5-9(10)13)20(14,16)17/h3-5,11-12H,6-7,13H2,1-2H3,(H2,14,16,17)
InChIKeyHHBFLNOAKJAITE-UHFFFAOYSA-N
MW301.37 g/mol
LogP-0.23
Rot. Bonds4

About 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide

3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide (PubChem CID 103530617) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide
PubChem CID103530617
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide
SMILESCOC1CN(c2ccc(S(N)(=O)=O)cc2N)CC1OC
InChIInChI=1S/C12H19N3O4S/c1-18-11-6-15(7-12(11)19-2)10-4-3-8(5-9(10)13)20(14,16)17/h3-5,11-12H,6-7,13H2,1-2H3,(H2,14,16,17)
InChIKeyHHBFLNOAKJAITE-UHFFFAOYSA-N
XLogP-0.23
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
2-amino-4-(3,4-dimethoxypyrrolidin-1-yl)sulfonylphenol
CID 103530304
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-aminobenzenesulfonamide
CID 43620180
3-amino-4-(1,1-dioxo-1,4-thiazinan-4-yl)benzenesulfonamide
CID 43581395
2-(2,6-dimethylmorpholin-4-yl)-5-methylsulfonylaniline
CID 43447927
6-(3,4-dimethoxypyrrolidin-1-yl)-2,3-dihydro-1,4-benzodioxin-7-amine
CID 103530636
3-amino-4-(2,5-dimethylmorpholin-4-yl)benzenesulfonamide
CID 43544454
3-amino-4-(1,4-oxazepan-4-yl)benzenesulfonamide
CID 62988486
3-amino-4-(4-methoxypiperidin-1-yl)-N,N-dimethylbenzenesulfonamide
CID 43372899
2-(3,4-dimethoxypyrrolidin-1-yl)-4-fluoro-5-iodoaniline
CID 103530646
methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
1-(2-amino-4-sulfamoylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317628

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide (CID 103530617) is 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide is COC1CN(c2ccc(S(N)(=O)=O)cc2N)CC1OC.
What is the InChIKey of 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is HHBFLNOAKJAITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-18-11-6-15(7-12(11)19-2)10-4-3-8(5-9(10)13)20(14,16)17/h3-5,11-12H,6-7,13H2,1-2H3,(H2,14,16,17).
What are the key properties of 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide?
3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 301.37 g/mol, XLogP of -0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 103530617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).