[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C21H23ClN2O6S — CID 2599302

IUPAC[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H23ClN2O6S/c1-29-19-8-4-3-7-18(19)23-20(25)14-30-21(26)16-13-15(9-10-17(16)22)31(27,28)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25)
InChIKeyBXXUPMKMZZCHFB-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.32
Rot. Bonds7

About [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2599302) has the molecular formula C21H23ClN2O6S and a molecular weight of 466.94 g/mol. Its IUPAC name is [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2599302
Molecular FormulaC21H23ClN2O6S
Molecular Weight466.94 g/mol
Exact Mass466.10
IUPAC Name[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESCOc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl
InChIInChI=1S/C21H23ClN2O6S/c1-29-19-8-4-3-7-18(19)23-20(25)14-30-21(26)16-13-15(9-10-17(16)22)31(27,28)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25)
InChIKeyBXXUPMKMZZCHFB-UHFFFAOYSA-N
XLogP3.32
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 16533453
[2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 16502994
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513462
(2-methoxy-2-oxoethyl) 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 16568706
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CID 2599121
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CID 92673181
[2-(carbamoylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 2115623
N-(2-methoxyphenyl)-2-(methylamino)-5-piperidin-1-ylsulfonylbenzamide
CID 146301697
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2599302) is [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is COc1ccccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl.
What is the InChIKey of [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is BXXUPMKMZZCHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O6S/c1-29-19-8-4-3-7-18(19)23-20(25)14-30-21(26)16-13-15(9-10-17(16)22)31(27,28)24-11-5-2-6-12-24/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,23,25).
What are the key properties of [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 466.94 g/mol, XLogP of 3.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2599302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).