3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one

C22H24N2O6S — CID 19259756

IUPAC3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
SMILESCCOc1cccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C22H24N2O6S/c1-2-29-17-8-6-7-16(13-17)20(25)15-24-19-10-9-18(14-21(19)30-22(24)26)31(27,28)23-11-4-3-5-12-23/h6-10,13-14H,2-5,11-12,15H2,1H3
InChIKeyMVDXOWMVDYNOFQ-UHFFFAOYSA-N
MW444.51 g/mol
LogP3.05
Rot. Bonds7

About 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one

3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one (PubChem CID 19259756) has the molecular formula C22H24N2O6S and a molecular weight of 444.51 g/mol. Its IUPAC name is 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
PubChem CID19259756
Molecular FormulaC22H24N2O6S
Molecular Weight444.51 g/mol
Exact Mass444.14
IUPAC Name3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
SMILESCCOc1cccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1
InChIInChI=1S/C22H24N2O6S/c1-2-29-17-8-6-7-16(13-17)20(25)15-24-19-10-9-18(14-21(19)30-22(24)26)31(27,28)23-11-4-3-5-12-23/h6-10,13-14H,2-5,11-12,15H2,1H3
InChIKeyMVDXOWMVDYNOFQ-UHFFFAOYSA-N
XLogP3.05
TPSA98.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one with MolForge

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Related Compounds

ethyl 2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetate
CID 6622485
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]acetic acid
CID 3672745
6-(azepan-1-ylsulfonyl)-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-benzoxazol-2-one
CID 19260010
3-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 20879533
N-(4-methoxyphenyl)-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 19260097
6-(azepan-1-ylsulfonyl)-3-[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 19259889
N-cycloheptyl-2-(2-oxo-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 20879513
phenyl 3-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)propanoate
CID 16567881
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 23603550
1-(3-ethoxyphenyl)sulfonylpyrrolidine
CID 141152893
3-(2-morpholin-4-yl-2-oxoethyl)-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-2-one
CID 19259995
N-(2,3-dimethylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 23603586

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one (CID 19259756) is 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one is CCOc1cccc(C(=O)Cn2c(=O)oc3cc(S(=O)(=O)N4CCCCC4)ccc32)c1.
What is the InChIKey of 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
The InChIKey is MVDXOWMVDYNOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6S/c1-2-29-17-8-6-7-16(13-17)20(25)15-24-19-10-9-18(14-21(19)30-22(24)26)31(27,28)23-11-4-3-5-12-23/h6-10,13-14H,2-5,11-12,15H2,1H3.
What are the key properties of 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one?
3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one has a molecular weight of 444.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-ethoxyphenyl)-2-oxoethyl]-6-piperidin-1-ylsulfonyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 19259756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).