[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

C17H20N2O6S — CID 27908253

IUPAC[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12
InChIInChI=1S/C17H20N2O6S/c1-12-13-5-3-4-6-14(13)25-16(12)17(21)24-11-15(20)18-7-9-19(10-8-18)26(2,22)23/h3-6H,7-11H2,1-2H3
InChIKeyIFZRFCDJIPESQG-UHFFFAOYSA-N
MW380.42 g/mol
LogP1.00
Rot. Bonds4

About [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate

[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 27908253) has the molecular formula C17H20N2O6S and a molecular weight of 380.42 g/mol. Its IUPAC name is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID27908253
Molecular FormulaC17H20N2O6S
Molecular Weight380.42 g/mol
Exact Mass380.10
IUPAC Name[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12
InChIInChI=1S/C17H20N2O6S/c1-12-13-5-3-4-6-14(13)25-16(12)17(21)24-11-15(20)18-7-9-19(10-8-18)26(2,22)23/h3-6H,7-11H2,1-2H3
InChIKeyIFZRFCDJIPESQG-UHFFFAOYSA-N
XLogP1.00
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 7296240
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8849070
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 5-methoxy-3-methyl-1-benzofuran-2-carboxylate
CID 55399665
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2653300
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-phenylbenzoate
CID 27912347
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 2-(methylamino)benzoate
CID 55454235
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[2-(2-methylsulfonylanilino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8739001
(2-morpholin-4-yl-2-oxoethyl) 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8554196
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 55397085

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate (CID 27908253) is [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OCC(=O)N2CCN(S(C)(=O)=O)CC2)oc2ccccc12.
What is the InChIKey of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is IFZRFCDJIPESQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6S/c1-12-13-5-3-4-6-14(13)25-16(12)17(21)24-11-15(20)18-7-9-19(10-8-18)26(2,22)23/h3-6H,7-11H2,1-2H3.
What are the key properties of [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate?
[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 380.42 g/mol, XLogP of 1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 27908253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).