ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate

C18H24BrNO5S — CID 146164007

IUPACethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](OCC)N(S(=O)(=O)c2ccc(C)cc2)C=C1Br
InChIInChI=1S/C18H24BrNO5S/c1-4-24-17-10-14(11-18(21)25-5-2)16(19)12-20(17)26(22,23)15-8-6-13(3)7-9-15/h6-9,12,14,17H,4-5,10-11H2,1-3H3/t14-,17+/m1/s1
InChIKeyVJFKQUBHAAULPY-PBHICJAKSA-N
MW446.36 g/mol
LogP3.56
Rot. Bonds7

About ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate

ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate (PubChem CID 146164007) has the molecular formula C18H24BrNO5S and a molecular weight of 446.36 g/mol. Its IUPAC name is ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate
PubChem CID146164007
Molecular FormulaC18H24BrNO5S
Molecular Weight446.36 g/mol
Exact Mass445.06
IUPAC Nameethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate
SMILESCCOC(=O)C[C@H]1C[C@H](OCC)N(S(=O)(=O)c2ccc(C)cc2)C=C1Br
InChIInChI=1S/C18H24BrNO5S/c1-4-24-17-10-14(11-18(21)25-5-2)16(19)12-20(17)26(22,23)15-8-6-13(3)7-9-15/h6-9,12,14,17H,4-5,10-11H2,1-3H3/t14-,17+/m1/s1
InChIKeyVJFKQUBHAAULPY-PBHICJAKSA-N
XLogP3.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate with MolForge

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Related Compounds

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CID 2904514
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methyl 2-[(3Z)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
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methyl 2-[(3Z,4R)-3-ethylidene-1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
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ethyl (3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884371
ethyl (3R)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxylate
CID 884372
Ethyl 1-(4-ethylphenyl)sulfonylpiperidine-3-carboxylate
CID 3291674
Ethyl 1-(4-propylphenyl)sulfonylpiperidine-3-carboxylate
CID 3724437
Ethyl 1-(4-pentylphenyl)sulfonylpiperidine-3-carboxylate
CID 3838247
7-(4-Methylphenyl)sulfonyl-1-oxa-7-azacyclotridec-8-yn-13-one
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Methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate?
The IUPAC name of ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate (CID 146164007) is ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate is CCOC(=O)C[C@H]1C[C@H](OCC)N(S(=O)(=O)c2ccc(C)cc2)C=C1Br.
What is the InChIKey of ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate?
The InChIKey is VJFKQUBHAAULPY-PBHICJAKSA-N. The full InChI is InChI=1S/C18H24BrNO5S/c1-4-24-17-10-14(11-18(21)25-5-2)16(19)12-20(17)26(22,23)15-8-6-13(3)7-9-15/h6-9,12,14,17H,4-5,10-11H2,1-3H3/t14-,17+/m1/s1.
What are the key properties of ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate?
ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate has a molecular weight of 446.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,4R)-5-bromo-2-ethoxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-4-yl]acetate is sourced from PubChem (CID 146164007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).