[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

C20H26Cl2N2O6S — CID 40950079

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N2O6S/c1-13-4-3-5-14(2)24(13)19(25)12-30-20(26)15-10-18(17(22)11-16(15)21)31(27,28)23-6-8-29-9-7-23/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyIBWVGEZQGLJSDY-KBPBESRZSA-N
MW493.41 g/mol
LogP2.96
Rot. Bonds5

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 40950079) has the molecular formula C20H26Cl2N2O6S and a molecular weight of 493.41 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID40950079
Molecular FormulaC20H26Cl2N2O6S
Molecular Weight493.41 g/mol
Exact Mass492.09
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl
InChIInChI=1S/C20H26Cl2N2O6S/c1-13-4-3-5-14(2)24(13)19(25)12-30-20(26)15-10-18(17(22)11-16(15)21)31(27,28)23-6-8-29-9-7-23/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14-/m0/s1
InChIKeyIBWVGEZQGLJSDY-KBPBESRZSA-N
XLogP2.96
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate with MolForge

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Related Compounds

(2-morpholin-4-yl-2-oxoethyl) 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2432075
[2-oxo-2-(propan-2-ylamino)ethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16527052
2-methylpropyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518178
2-hydroxyethyl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 24518137
[2-(ethoxycarbonylamino)-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4692168
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 4113260
[2-oxo-2-(pentan-2-ylamino)ethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 4566884
propan-2-yl 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 43004454
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 16596185
[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2350891
2,4-dichloro-5-morpholin-4-ylsulfonyl-N-propan-2-ylbenzamide
CID 2994997
[2-[benzhydryl(methyl)amino]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate
CID 2119505

Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate (CID 40950079) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)c1cc(S(=O)(=O)N2CCOCC2)c(Cl)cc1Cl.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is IBWVGEZQGLJSDY-KBPBESRZSA-N. The full InChI is InChI=1S/C20H26Cl2N2O6S/c1-13-4-3-5-14(2)24(13)19(25)12-30-20(26)15-10-18(17(22)11-16(15)21)31(27,28)23-6-8-29-9-7-23/h10-11,13-14H,3-9,12H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 493.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2,4-dichloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 40950079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).