5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one

C17H19NO4S — CID 118022228

IUPAC5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)ccc1=O
InChIInChI=1S/C17H19NO4S/c1-18-10-13(5-8-17(18)19)15-9-14(23(2,20)21)6-7-16(15)22-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3
InChIKeyPOPZKKRGZXNWKZ-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.24
Rot. Bonds5

About 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one

5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one (PubChem CID 118022228) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
PubChem CID118022228
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one
SMILESCn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)ccc1=O
InChIInChI=1S/C17H19NO4S/c1-18-10-13(5-8-17(18)19)15-9-14(23(2,20)21)6-7-16(15)22-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3
InChIKeyPOPZKKRGZXNWKZ-UHFFFAOYSA-N
XLogP2.24
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Trotabresib
CID 118021883
5-[2-(2,4-difluorophenoxy)-5-(ethylsulfonyl)phenyl]-4-ethoxy-1-methylpyridin-2(1H)-one
CID 90027770
4-Ethylsulfonyl-12-fluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118137762
4-Ethylsulfonyl-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9,11,13,20-octaen-22-one
CID 118137780
4-Ethylsulfonyl-22-methyl-8,18-dioxa-22-azatetracyclo[17.4.0.02,7.09,14]tricosa-1(23),2(7),3,5,9,11,13,19-octaen-21-one
CID 118137861
4-Ethylsulfonyl-21-methyl-8,17-dioxa-21-azatetracyclo[16.4.0.02,7.09,14]docosa-1(22),2(7),3,5,9,11,13,18-octaen-20-one
CID 118137879
4-Ethylsulfonyl-10,12-difluoro-23-methyl-8,19-dioxa-23-azatetracyclo[18.4.0.02,7.09,14]tetracosa-1(24),2(7),3,5,9(14),10,12,20-octaen-22-one
CID 118138006
US10023592, Example 328
CID 118021347
US10023592, Example 335
CID 118021817
US10023592, Example 121
CID 118021893
US10023592, Example 415
CID 118022084
US10023592, Example 333
CID 118022325

Frequently Asked Questions

What is the IUPAC name of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
The IUPAC name of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one (CID 118022228) is 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one.
What is the SMILES notation for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
The canonical SMILES for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one is Cn1cc(-c2cc(S(C)(=O)=O)ccc2OCC2CC2)ccc1=O.
What is the InChIKey of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
The InChIKey is POPZKKRGZXNWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-18-10-13(5-8-17(18)19)15-9-14(23(2,20)21)6-7-16(15)22-11-12-3-4-12/h5-10,12H,3-4,11H2,1-2H3.
What are the key properties of 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one?
5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one has a molecular weight of 333.41 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(cyclopropylmethoxy)-5-methylsulfonylphenyl]-1-methylpyridin-2-one is sourced from PubChem (CID 118022228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).