5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione

C25H29NO5S — CID 59331378

IUPAC5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
SMILESO=C(CCC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1)c1ccccn1
InChIInChI=1S/C25H29NO5S/c27-24(10-11-25(28)23-3-1-2-14-26-23)22(17-18-12-15-31-16-13-18)19-4-6-20(7-5-19)32(29,30)21-8-9-21/h1-7,14,18,21-22H,8-13,15-17H2
InChIKeyWGKKPYTWRYGLQB-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.15
Rot. Bonds10

About 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione

5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione (PubChem CID 59331378) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione.

Molecular Properties

Compound Name5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
PubChem CID59331378
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
SMILESO=C(CCC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1)c1ccccn1
InChIInChI=1S/C25H29NO5S/c27-24(10-11-25(28)23-3-1-2-14-26-23)22(17-18-12-15-31-16-13-18)19-4-6-20(7-5-19)32(29,30)21-8-9-21/h1-7,14,18,21-22H,8-13,15-17H2
InChIKeyWGKKPYTWRYGLQB-UHFFFAOYSA-N
XLogP4.15
TPSA90.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
The IUPAC name of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione (CID 59331378) is 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione.
What is the SMILES notation for 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
The canonical SMILES for 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione is O=C(CCC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1)c1ccccn1.
What is the InChIKey of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
The InChIKey is WGKKPYTWRYGLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c27-24(10-11-25(28)23-3-1-2-14-26-23)22(17-18-12-15-31-16-13-18)19-4-6-20(7-5-19)32(29,30)21-8-9-21/h1-7,14,18,21-22H,8-13,15-17H2.
What are the key properties of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione?
5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione has a molecular weight of 455.58 g/mol, XLogP of 4.15, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione is sourced from PubChem (CID 59331378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).