[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

C22H26N2O7S — CID 4853782

IUPAC[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C22H26N2O7S/c1-29-19-11-8-17(14-20(19)30-2)23-21(25)15-31-22(26)16-6-9-18(10-7-16)32(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25)
InChIKeyVNRJLVLLQKFTNT-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.67
Rot. Bonds8

About [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 4853782) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID4853782
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC
InChIInChI=1S/C22H26N2O7S/c1-29-19-11-8-17(14-20(19)30-2)23-21(25)15-31-22(26)16-6-9-18(10-7-16)32(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25)
InChIKeyVNRJLVLLQKFTNT-UHFFFAOYSA-N
XLogP2.67
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 5128939
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CID 1272637
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CID 1277944
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CID 2917766
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CID 2926629
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CID 2596476
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CID 26914637
CID 26914637

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 4853782) is [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is COc1ccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is VNRJLVLLQKFTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-29-19-11-8-17(14-20(19)30-2)23-21(25)15-31-22(26)16-6-9-18(10-7-16)32(27,28)24-12-4-3-5-13-24/h6-11,14H,3-5,12-13,15H2,1-2H3,(H,23,25).
What are the key properties of [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 462.52 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4853782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).