methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate

C14H17NO4S — CID 18379664

IUPACmethyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)11-20(17,18)15-9-7-13(8-10-15)12-5-3-2-4-6-12/h2-7H,8-11H2,1H3
InChIKeyYBJIOHUQIHJSBL-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.28
Rot. Bonds4

About methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate

methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate (PubChem CID 18379664) has the molecular formula C14H17NO4S and a molecular weight of 295.36 g/mol. Its IUPAC name is methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate
PubChem CID18379664
Molecular FormulaC14H17NO4S
Molecular Weight295.36 g/mol
Exact Mass295.09
IUPAC Namemethyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccccc2)CC1
InChIInChI=1S/C14H17NO4S/c1-19-14(16)11-20(17,18)15-9-7-13(8-10-15)12-5-3-2-4-6-12/h2-7H,8-11H2,1H3
InChIKeyYBJIOHUQIHJSBL-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate with MolForge

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Related Compounds

Methyl 1-(benzylsulfonyl)piperidine-4-carboxylate
CID 646167
Ethyl 1-benzylsulfonylpiperidine-4-carboxylate
CID 772060
(E)-methyl 2-((1-(styrylsulfonyl)pyrrolidin-3-yl)thio)acetate
CID 86264300
methyl 2-[[4-[4-phenyl-3-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379556
methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379566
methyl 2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379594
methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379647
4-(2-fluorophenyl)-1-propan-2-ylsulfonyl-3,6-dihydro-2H-pyridine
CID 141045379
1-ethylsulfonyl-4-(2-fluorophenyl)-3,6-dihydro-2H-pyridine
CID 141045390
Methyl 4-[cyclopenten-1-ylmethyl-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11256523
methyl 4-[[(E)-2-methylbut-2-enyl]-(4-methylphenyl)sulfonylamino]but-2-ynoate
CID 11302105
Methyl 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoate
CID 14958406

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate?
The IUPAC name of methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate (CID 18379664) is methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate.
What is the SMILES notation for methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate?
The canonical SMILES for methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccccc2)CC1.
What is the InChIKey of methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate?
The InChIKey is YBJIOHUQIHJSBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4S/c1-19-14(16)11-20(17,18)15-9-7-13(8-10-15)12-5-3-2-4-6-12/h2-7H,8-11H2,1H3.
What are the key properties of methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate?
methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate has a molecular weight of 295.36 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]acetate is sourced from PubChem (CID 18379664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).