1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate

C17H20N2O3S — CID 130373997

IUPAC1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate
SMILESCCC(OS(C)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1
InChIInChI=1S/C17H20N2O3S/c1-4-16(22-23(3)21)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2/h5-11,16H,4H2,1-3H3,(H,18,20)
InChIKeyYQAXMQIPMQVEHN-UHFFFAOYSA-N
MW332.43 g/mol
LogP2.87
Rot. Bonds6

About 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate

1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate (PubChem CID 130373997) has the molecular formula C17H20N2O3S and a molecular weight of 332.43 g/mol. Its IUPAC name is 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate.

Molecular Properties

Compound Name1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate
PubChem CID130373997
Molecular FormulaC17H20N2O3S
Molecular Weight332.43 g/mol
Exact Mass332.12
IUPAC Name1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate
SMILESCCC(OS(C)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1
InChIInChI=1S/C17H20N2O3S/c1-4-16(22-23(3)21)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2/h5-11,16H,4H2,1-3H3,(H,18,20)
InChIKeyYQAXMQIPMQVEHN-UHFFFAOYSA-N
XLogP2.87
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate?
The IUPAC name of 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate (CID 130373997) is 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate.
What is the SMILES notation for 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate?
The canonical SMILES for 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate is CCC(OS(C)=O)c1ccc(-c2ccc(C(=O)NC)cc2)cn1.
What is the InChIKey of 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate?
The InChIKey is YQAXMQIPMQVEHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3S/c1-4-16(22-23(3)21)15-10-9-14(11-19-15)12-5-7-13(8-6-12)17(20)18-2/h5-11,16H,4H2,1-3H3,(H,18,20).
What are the key properties of 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate?
1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate has a molecular weight of 332.43 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-(methylcarbamoyl)phenyl]-2-pyridinyl]propyl methanesulfinate is sourced from PubChem (CID 130373997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).