2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide

C13H21N3O2S — CID 112674926

IUPAC2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
SMILESCC1(C)CCCN(c2cccc(S(N)(=O)=O)c2N)C1
InChIInChI=1S/C13H21N3O2S/c1-13(2)7-4-8-16(9-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6H,4,7-9,14H2,1-2H3,(H2,15,17,18)
InChIKeyWDNCEOMROBYICT-UHFFFAOYSA-N
MW283.40 g/mol
LogP1.54
Rot. Bonds2

About 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide

2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide (PubChem CID 112674926) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
PubChem CID112674926
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide
SMILESCC1(C)CCCN(c2cccc(S(N)(=O)=O)c2N)C1
InChIInChI=1S/C13H21N3O2S/c1-13(2)7-4-8-16(9-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6H,4,7-9,14H2,1-2H3,(H2,15,17,18)
InChIKeyWDNCEOMROBYICT-UHFFFAOYSA-N
XLogP1.54
TPSA89.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 51.54
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-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
The IUPAC name of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide (CID 112674926) is 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide.
What is the SMILES notation for 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
The canonical SMILES for 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide is CC1(C)CCCN(c2cccc(S(N)(=O)=O)c2N)C1.
What is the InChIKey of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
The InChIKey is WDNCEOMROBYICT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-13(2)7-4-8-16(9-13)10-5-3-6-11(12(10)14)19(15,17)18/h3,5-6H,4,7-9,14H2,1-2H3,(H2,15,17,18).
What are the key properties of 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide?
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide has a molecular weight of 283.40 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,3-dimethylpiperidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 112674926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).