[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

C21H22Cl2N2O5S — CID 2599269

IUPAC[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c22-16-6-4-15(5-7-16)13-24-20(26)14-30-21(27)18-12-17(8-9-19(18)23)31(28,29)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13-14H2,(H,24,26)
InChIKeyPRBGOMDDLFIIAM-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.64
Rot. Bonds7

About [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate

[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 2599269) has the molecular formula C21H22Cl2N2O5S and a molecular weight of 485.39 g/mol. Its IUPAC name is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
PubChem CID2599269
Molecular FormulaC21H22Cl2N2O5S
Molecular Weight485.39 g/mol
Exact Mass484.06
IUPAC Name[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
SMILESO=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccc(Cl)cc1
InChIInChI=1S/C21H22Cl2N2O5S/c22-16-6-4-15(5-7-16)13-24-20(26)14-30-21(27)18-12-17(8-9-19(18)23)31(28,29)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13-14H2,(H,24,26)
InChIKeyPRBGOMDDLFIIAM-UHFFFAOYSA-N
XLogP3.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(benzylamino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 2123256
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoate
CID 7902125
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2652504
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
(2-oxo-2-piperidin-1-ylethyl) 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2347384
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599121
[2-(2,4-difluoroanilino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
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[2-(4-ethylphenyl)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
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[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 4842229
[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 16533443
2-chloro-N'-[2-(4-chlorophenyl)acetyl]-5-pyrrolidin-1-ylsulfonylbenzohydrazide
CID 55348670
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3-(azepan-1-ylsulfonyl)benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate (CID 2599269) is [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is O=C(COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1Cl)NCc1ccc(Cl)cc1.
What is the InChIKey of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is PRBGOMDDLFIIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl2N2O5S/c22-16-6-4-15(5-7-16)13-24-20(26)14-30-21(27)18-12-17(8-9-19(18)23)31(28,29)25-10-2-1-3-11-25/h4-9,12H,1-3,10-11,13-14H2,(H,24,26).
What are the key properties of [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate?
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 485.39 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2599269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).