2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone

C21H22N2O5S — CID 90591901

IUPAC2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)Cc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C21H22N2O5S/c1-27-15-6-8-16(9-7-15)29(25,26)17-10-12-23(13-11-17)21(24)14-19-18-4-2-3-5-20(18)28-22-19/h2-9,17H,10-14H2,1H3
InChIKeyFALWFDJNXGDIFL-UHFFFAOYSA-N
MW414.48 g/mol
LogP2.84
Rot. Bonds5

About 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone

2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone (PubChem CID 90591901) has the molecular formula C21H22N2O5S and a molecular weight of 414.48 g/mol. Its IUPAC name is 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone
PubChem CID90591901
Molecular FormulaC21H22N2O5S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone
SMILESCOc1ccc(S(=O)(=O)C2CCN(C(=O)Cc3noc4ccccc34)CC2)cc1
InChIInChI=1S/C21H22N2O5S/c1-27-15-6-8-16(9-7-15)29(25,26)17-10-12-23(13-11-17)21(24)14-19-18-4-2-3-5-20(18)28-22-19/h2-9,17H,10-14H2,1H3
InChIKeyFALWFDJNXGDIFL-UHFFFAOYSA-N
XLogP2.84
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(1,2-benzoxazol-3-yl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]ethanone
CID 90593513
1-[4-(benzenesulfonyl)piperidin-1-yl]-2-(1,2-benzoxazol-3-yl)ethanone
CID 71808758
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-naphthalen-1-ylethanone
CID 90591931
2-(1,2-benzoxazol-3-yl)-1-[(2R)-2-[(4-methoxyphenyl)methyl]morpholin-4-yl]ethanone
CID 95401407
2-(1,2-benzoxazol-3-yl)-1-[4-(chloromethyl)piperidin-1-yl]ethanone
CID 63397987
2-(1,2-benzoxazol-3-yl)-1-(3-ethylsulfonylazetidin-1-yl)ethanone
CID 121164456
2-(1,2-benzoxazol-3-yl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 63264257
2-(1,2-benzoxazol-3-yl)-1-morpholin-4-ylethanone
CID 29202132
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 90591701
1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]-2-(4-phenylphenoxy)ethanone
CID 90591858
ethyl 4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazine-1-carboxylate
CID 5163496
2-(1,2-benzoxazol-3-yl)-1-(4-cyclopropylidenepiperidin-1-yl)ethanone
CID 121187000

Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone (CID 90591901) is 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone is COc1ccc(S(=O)(=O)C2CCN(C(=O)Cc3noc4ccccc34)CC2)cc1.
What is the InChIKey of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone?
The InChIKey is FALWFDJNXGDIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5S/c1-27-15-6-8-16(9-7-15)29(25,26)17-10-12-23(13-11-17)21(24)14-19-18-4-2-3-5-20(18)28-22-19/h2-9,17H,10-14H2,1H3.
What are the key properties of 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone?
2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone has a molecular weight of 414.48 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzoxazol-3-yl)-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]ethanone is sourced from PubChem (CID 90591901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).