4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid

C17H15N3O4S2 — CID 118312131

IUPAC4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(=O)O)cc3)cnc2N)cn1
InChIInChI=1S/C17H15N3O4S2/c1-26(23,24)16-7-4-12(9-19-16)15-8-13(10-20-17(15)18)11-2-5-14(6-3-11)25(21)22/h2-10H,1H3,(H2,18,20)(H,21,22)
InChIKeyAJUWPKILQWWINV-UHFFFAOYSA-N
MW389.46 g/mol
LogP2.38
Rot. Bonds4

About 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid

4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid (PubChem CID 118312131) has the molecular formula C17H15N3O4S2 and a molecular weight of 389.46 g/mol. Its IUPAC name is 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid
PubChem CID118312131
Molecular FormulaC17H15N3O4S2
Molecular Weight389.46 g/mol
Exact Mass389.05
IUPAC Name4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid
SMILESCS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(=O)O)cc3)cnc2N)cn1
InChIInChI=1S/C17H15N3O4S2/c1-26(23,24)16-7-4-12(9-19-16)15-8-13(10-20-17(15)18)11-2-5-14(6-3-11)25(21)22/h2-10H,1H3,(H2,18,20)(H,21,22)
InChIKeyAJUWPKILQWWINV-UHFFFAOYSA-N
XLogP2.38
TPSA123.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid?
The IUPAC name of 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid (CID 118312131) is 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid.
What is the SMILES notation for 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid?
The canonical SMILES for 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid is CS(=O)(=O)c1ccc(-c2cc(-c3ccc(S(=O)O)cc3)cnc2N)cn1.
What is the InChIKey of 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid?
The InChIKey is AJUWPKILQWWINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O4S2/c1-26(23,24)16-7-4-12(9-19-16)15-8-13(10-20-17(15)18)11-2-5-14(6-3-11)25(21)22/h2-10H,1H3,(H2,18,20)(H,21,22).
What are the key properties of 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid?
4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid has a molecular weight of 389.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-5-(6-methylsulfonyl-3-pyridinyl)-3-pyridinyl]benzenesulfinic acid is sourced from PubChem (CID 118312131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).