methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate

C17H22ClNO4S — CID 58584473

IUPACmethyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCC[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4S/c1-4-14-6-5-7-16(12(2)17(20)23-3)19(14)24(21,22)15-10-8-13(18)9-11-15/h8-11,14,16H,2,4-7H2,1,3H3/t14-,16-/m0/s1
InChIKeyVRKWFEJUHZPFKA-HOCLYGCPSA-N
MW371.89 g/mol
LogP3.39
Rot. Bonds5

About methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate

methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate (PubChem CID 58584473) has the molecular formula C17H22ClNO4S and a molecular weight of 371.89 g/mol. Its IUPAC name is methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate
PubChem CID58584473
Molecular FormulaC17H22ClNO4S
Molecular Weight371.89 g/mol
Exact Mass371.10
IUPAC Namemethyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CCC[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4S/c1-4-14-6-5-7-16(12(2)17(20)23-3)19(14)24(21,22)15-10-8-13(18)9-11-15/h8-11,14,16H,2,4-7H2,1,3H3/t14-,16-/m0/s1
InChIKeyVRKWFEJUHZPFKA-HOCLYGCPSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.89
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-chlorophenyl)sulfonylpiperidine-2-carboxamide
CID 58932468
ethyl 1-(4-chlorophenyl)sulfonyl-6-ethyl-4-oxopiperidine-2-carboxylate
CID 59342392
4-chloro-N-[4-[(2R)-2-ethylpiperidin-1-yl]sulfonylphenyl]benzamide
CID 41121275
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523
[1-[(2R,6R)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl] 3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58932380
(2S,6R)-1-(4-chlorophenyl)sulfonyl-2,6-diethylpiperidin-4-one
CID 59342378
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetonitrile
CID 58584556
methyl (3R,5R)-4-(4-chlorophenyl)sulfonyl-5-(cyclopropylmethyl)morpholine-3-carboxylate
CID 134943572
6-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-chlorophenyl)sulfonyl-N'-hydroxypiperidine-2-carboximidamide
CID 58932409
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
methyl (3S)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 52547987

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate (CID 58584473) is methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CCC[C@H](CC)N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate?
The InChIKey is VRKWFEJUHZPFKA-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H22ClNO4S/c1-4-14-6-5-7-16(12(2)17(20)23-3)19(14)24(21,22)15-10-8-13(18)9-11-15/h8-11,14,16H,2,4-7H2,1,3H3/t14-,16-/m0/s1.
What are the key properties of methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate?
methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate has a molecular weight of 371.89 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]prop-2-enoate is sourced from PubChem (CID 58584473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).