2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone

C29H30N4O5S — CID 159079990

IUPAC2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
SMILESCc1cc(C)c(Oc2nc(-c3cccnc3OC(C)C)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1
InChIInChI=1S/C29H30N4O5S/c1-17(2)37-28-21(8-7-13-31-28)23-12-11-22(24(34)16-39(35,36)26-10-6-9-25(30)33-26)29(32-23)38-27-19(4)14-18(3)15-20(27)5/h6-15,17H,16H2,1-5H3,(H2,30,33)
InChIKeyKASSDZJVZUAFSK-UHFFFAOYSA-N
MW546.65 g/mol
LogP5.28
Rot. Bonds9

About 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone

2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (PubChem CID 159079990) has the molecular formula C29H30N4O5S and a molecular weight of 546.65 g/mol. Its IUPAC name is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
PubChem CID159079990
Molecular FormulaC29H30N4O5S
Molecular Weight546.65 g/mol
Exact Mass546.19
IUPAC Name2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone
SMILESCc1cc(C)c(Oc2nc(-c3cccnc3OC(C)C)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1
InChIInChI=1S/C29H30N4O5S/c1-17(2)37-28-21(8-7-13-31-28)23-12-11-22(24(34)16-39(35,36)26-10-6-9-25(30)33-26)29(32-23)38-27-19(4)14-18(3)15-20(27)5/h6-15,17H,16H2,1-5H3,(H2,30,33)
InChIKeyKASSDZJVZUAFSK-UHFFFAOYSA-N
XLogP5.28
TPSA134.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?
The IUPAC name of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone (CID 159079990) is 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?
The canonical SMILES for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is Cc1cc(C)c(Oc2nc(-c3cccnc3OC(C)C)ccc2C(=O)CS(=O)(=O)c2cccc(N)n2)c(C)c1.
What is the InChIKey of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?
The InChIKey is KASSDZJVZUAFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5S/c1-17(2)37-28-21(8-7-13-31-28)23-12-11-22(24(34)16-39(35,36)26-10-6-9-25(30)33-26)29(32-23)38-27-19(4)14-18(3)15-20(27)5/h6-15,17H,16H2,1-5H3,(H2,30,33).
What are the key properties of 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone?
2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone has a molecular weight of 546.65 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-2-pyridinyl)sulfonyl]-1-[6-(2-propan-2-yloxy-3-pyridinyl)-2-(2,4,6-trimethylphenoxy)-3-pyridinyl]ethanone is sourced from PubChem (CID 159079990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).