6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine

C12H11BrIN3O3S — CID 87540387

IUPAC6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine
SMILESCCS(=O)(=O)c1ccc(Oc2cc(I)c(N)nc2Br)cn1
InChIInChI=1S/C12H11BrIN3O3S/c1-2-21(18,19)10-4-3-7(6-16-10)20-9-5-8(14)12(15)17-11(9)13/h3-6H,2H2,1H3,(H2,15,17)
InChIKeyOBXBKFGFIKRNAT-UHFFFAOYSA-N
MW484.11 g/mol
LogP3.01
Rot. Bonds4

About 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine

6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine (PubChem CID 87540387) has the molecular formula C12H11BrIN3O3S and a molecular weight of 484.11 g/mol. Its IUPAC name is 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine.

Molecular Properties

Compound Name6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine
PubChem CID87540387
Molecular FormulaC12H11BrIN3O3S
Molecular Weight484.11 g/mol
Exact Mass482.87
IUPAC Name6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine
SMILESCCS(=O)(=O)c1ccc(Oc2cc(I)c(N)nc2Br)cn1
InChIInChI=1S/C12H11BrIN3O3S/c1-2-21(18,19)10-4-3-7(6-16-10)20-9-5-8(14)12(15)17-11(9)13/h3-6H,2H2,1H3,(H2,15,17)
InChIKeyOBXBKFGFIKRNAT-UHFFFAOYSA-N
XLogP3.01
TPSA95.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.11
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine?
The IUPAC name of 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine (CID 87540387) is 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine.
What is the SMILES notation for 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine?
The canonical SMILES for 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine is CCS(=O)(=O)c1ccc(Oc2cc(I)c(N)nc2Br)cn1.
What is the InChIKey of 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine?
The InChIKey is OBXBKFGFIKRNAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrIN3O3S/c1-2-21(18,19)10-4-3-7(6-16-10)20-9-5-8(14)12(15)17-11(9)13/h3-6H,2H2,1H3,(H2,15,17).
What are the key properties of 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine?
6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine has a molecular weight of 484.11 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[(6-ethylsulfonyl-3-pyridinyl)oxy]-3-iodopyridin-2-amine is sourced from PubChem (CID 87540387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).