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

C20H20Cl2N2O5S — CID 4802374

IUPAC[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O5S/c21-17-9-6-15(12-18(17)22)23-19(25)13-29-20(26)14-4-7-16(8-5-14)30(27,28)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25)
InChIKeyUHXUZGKVELORRS-UHFFFAOYSA-N
MW471.36 g/mol
LogP3.96
Rot. Bonds6

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

[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (PubChem CID 4802374) has the molecular formula C20H20Cl2N2O5S and a molecular weight of 471.36 g/mol. Its IUPAC name is [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
PubChem CID4802374
Molecular FormulaC20H20Cl2N2O5S
Molecular Weight471.36 g/mol
Exact Mass470.05
IUPAC Name[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl2N2O5S/c21-17-9-6-15(12-18(17)22)23-19(25)13-29-20(26)14-4-7-16(8-5-14)30(27,28)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25)
InChIKeyUHXUZGKVELORRS-UHFFFAOYSA-N
XLogP3.96
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.36
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] pyridine-4-carboxylate
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[2-(3-fluoroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
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CID 43029839
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527357
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 2,6-dichlorobenzoate
CID 2489065
[2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3,4-dichlorobenzoate
CID 2640566
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-cyanobenzoate
CID 2431129
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553913
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylanilino)ethyl] 4-(trifluoromethoxy)benzoate
CID 16526287
[2-[3-(ethylcarbamoyl)anilino]-2-oxoethyl] 4-(azepan-1-ylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate (CID 4802374) is [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
The InChIKey is UHXUZGKVELORRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O5S/c21-17-9-6-15(12-18(17)22)23-19(25)13-29-20(26)14-4-7-16(8-5-14)30(27,28)24-10-2-1-3-11-24/h4-9,12H,1-3,10-11,13H2,(H,23,25).
What are the key properties of [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate?
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate has a molecular weight of 471.36 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dichloroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 4802374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).