[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

C21H22Cl2N2O5S — CID 42969806

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H22Cl2N2O5S/c1-14-11-16(22)6-8-18(14)24-20(26)13-30-21(27)15-5-7-17(23)19(12-15)31(28,29)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,26)
InChIKeyKEPILNKSAXXQFO-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.27
Rot. Bonds6

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (PubChem CID 42969806) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
PubChem CID42969806
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1
InChIInChI=1S/C21H22Cl2N2O5S/c1-14-11-16(22)6-8-18(14)24-20(26)13-30-21(27)15-5-7-17(23)19(12-15)31(28,29)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,26)
InChIKeyKEPILNKSAXXQFO-UHFFFAOYSA-N
XLogP4.27
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522179
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 4681833
[2-(2,4-difluoroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513870
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513890
[2-(2-methoxyanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550543
[2-(3,5-dichloroanilino)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate
CID 2386484
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513656
[2-(tert-butylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2513720
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 2550455
[2-(2-cyanoanilino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 16522165
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 55313713
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2514236

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate (CID 42969806) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is Cc1cc(Cl)ccc1NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCCCC2)c1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
The InChIKey is KEPILNKSAXXQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c1-14-11-16(22)6-8-18(14)24-20(26)13-30-21(27)15-5-7-17(23)19(12-15)31(28,29)25-9-3-2-4-10-25/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,24,26).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate has a molecular weight of 485.39 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 42969806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).