[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

C22H24Cl2N2O7S — CID 16513462

IUPAC[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C22H24Cl2N2O7S/c1-31-19-11-14(10-17(24)21(19)32-2)22(28)33-13-20(27)25-18-12-15(6-7-16(18)23)34(29,30)26-8-4-3-5-9-26/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,25,27)
InChIKeyQTHZXFXQANUBPR-UHFFFAOYSA-N
MW531.41 g/mol
LogP3.98
Rot. Bonds8

About [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate

[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 16513462) has the molecular formula C22H24Cl2N2O7S and a molecular weight of 531.41 g/mol. Its IUPAC name is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID16513462
Molecular FormulaC22H24Cl2N2O7S
Molecular Weight531.41 g/mol
Exact Mass530.07
IUPAC Name[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C22H24Cl2N2O7S/c1-31-19-11-14(10-17(24)21(19)32-2)22(28)33-13-20(27)25-18-12-15(6-7-16(18)23)34(29,30)26-8-4-3-5-9-26/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,25,27)
InChIKeyQTHZXFXQANUBPR-UHFFFAOYSA-N
XLogP3.98
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801067
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4279817
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 3595411
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 4620320
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 2557205
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 4-nitrobenzoate
CID 71904991
[2-(2-methoxyanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599302
[2-(2,5-dichloroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 4802573
[2-[5-(azepan-1-ylsulfonyl)-2-chloroanilino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 16522311
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 3945717

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate (CID 16513462) is [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCCCC3)ccc2Cl)cc(Cl)c1OC.
What is the InChIKey of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is QTHZXFXQANUBPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N2O7S/c1-31-19-11-14(10-17(24)21(19)32-2)22(28)33-13-20(27)25-18-12-15(6-7-16(18)23)34(29,30)26-8-4-3-5-9-26/h6-7,10-12H,3-5,8-9,13H2,1-2H3,(H,25,27).
What are the key properties of [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 531.41 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 16513462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).