3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide

C13H15N3O2S2 — CID 102924593

IUPAC3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide
SMILESCc1cc(C)nc(Sc2cc(N)cc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C13H15N3O2S2/c1-8-3-9(2)16-13(4-8)19-11-5-10(14)6-12(7-11)20(15,17)18/h3-7H,14H2,1-2H3,(H2,15,17,18)
InChIKeyJPJMVXKNLMBPJN-UHFFFAOYSA-N
MW309.42 g/mol
LogP2.08
Rot. Bonds3

About 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide

3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide (PubChem CID 102924593) has the molecular formula C13H15N3O2S2 and a molecular weight of 309.42 g/mol. Its IUPAC name is 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide
PubChem CID102924593
Molecular FormulaC13H15N3O2S2
Molecular Weight309.42 g/mol
Exact Mass309.06
IUPAC Name3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide
SMILESCc1cc(C)nc(Sc2cc(N)cc(S(N)(=O)=O)c2)c1
InChIInChI=1S/C13H15N3O2S2/c1-8-3-9(2)16-13(4-8)19-11-5-10(14)6-12(7-11)20(15,17)18/h3-7H,14H2,1-2H3,(H2,15,17,18)
InChIKeyJPJMVXKNLMBPJN-UHFFFAOYSA-N
XLogP2.08
TPSA99.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.42
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide (CID 102924593) is 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide is Cc1cc(C)nc(Sc2cc(N)cc(S(N)(=O)=O)c2)c1.
What is the InChIKey of 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide?
The InChIKey is JPJMVXKNLMBPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S2/c1-8-3-9(2)16-13(4-8)19-11-5-10(14)6-12(7-11)20(15,17)18/h3-7H,14H2,1-2H3,(H2,15,17,18).
What are the key properties of 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide?
3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide has a molecular weight of 309.42 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(4,6-dimethyl-2-pyridinyl)sulfanyl]benzenesulfonamide is sourced from PubChem (CID 102924593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).