2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide

C12H19N3O2S — CID 112674981

IUPAC2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide
SMILESCC1CN(c2cccc(S(N)(=O)=O)c2N)CC1C
InChIInChI=1S/C12H19N3O2S/c1-8-6-15(7-9(8)2)10-4-3-5-11(12(10)13)18(14,16)17/h3-5,8-9H,6-7,13H2,1-2H3,(H2,14,16,17)
InChIKeyNHIIQLGFVIQXMZ-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.01
Rot. Bonds2

About 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide

2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide (PubChem CID 112674981) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide
PubChem CID112674981
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide
SMILESCC1CN(c2cccc(S(N)(=O)=O)c2N)CC1C
InChIInChI=1S/C12H19N3O2S/c1-8-6-15(7-9(8)2)10-4-3-5-11(12(10)13)18(14,16)17/h3-5,8-9H,6-7,13H2,1-2H3,(H2,14,16,17)
InChIKeyNHIIQLGFVIQXMZ-UHFFFAOYSA-N
XLogP1.01
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide (CID 112674981) is 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide is CC1CN(c2cccc(S(N)(=O)=O)c2N)CC1C.
What is the InChIKey of 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide?
The InChIKey is NHIIQLGFVIQXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-8-6-15(7-9(8)2)10-4-3-5-11(12(10)13)18(14,16)17/h3-5,8-9H,6-7,13H2,1-2H3,(H2,14,16,17).
What are the key properties of 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide?
2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide has a molecular weight of 269.37 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 112674981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).