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

C21H22FNO4S — CID 18379647

IUPACmethyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3F)c(C)c2)CC1
InChIInChI=1S/C21H22FNO4S/c1-15-13-17(7-8-18(15)19-5-3-4-6-20(19)22)16-9-11-23(12-10-16)28(25,26)14-21(24)27-2/h3-9,13H,10-12,14H2,1-2H3
InChIKeyWWFDJOVXEIGOIJ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.39
Rot. Bonds5

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

methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379647) has the molecular formula C21H22FNO4S and a molecular weight of 403.48 g/mol. Its IUPAC name is methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379647
Molecular FormulaC21H22FNO4S
Molecular Weight403.48 g/mol
Exact Mass403.13
IUPAC Namemethyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3F)c(C)c2)CC1
InChIInChI=1S/C21H22FNO4S/c1-15-13-17(7-8-18(15)19-5-3-4-6-20(19)22)16-9-11-23(12-10-16)28(25,26)14-21(24)27-2/h3-9,13H,10-12,14H2,1-2H3
InChIKeyWWFDJOVXEIGOIJ-UHFFFAOYSA-N
XLogP3.39
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]-N-hydroxyacetamide
CID 18379570
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-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
CID 18379638
methyl 3-[(3-benzyl-8-fluoroisoquinolin-2(1H)-yl)sulfonyl]propanoate
CID 59323043
methyl 3-[(3-benzyl-8-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)sulfonyl]propanoate
CID 59323090
2-[[4-[3-methyl-4-[3-(trifluoromethyl)phenyl]phenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 141009833
2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
CID 141009834
Ethyl 2-[[2,5-bis(trifluoromethyl)phenyl]methyl-methylsulfamoyl]acetate
CID 145806897
Ethyl 2-[[3,4-bis(trifluoromethyl)phenyl]methyl-methylsulfamoyl]acetate
CID 145806899
Methyl 2-[(2-methylphenyl)methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 52879197

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379647) is methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3F)c(C)c2)CC1.
What is the InChIKey of methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is WWFDJOVXEIGOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO4S/c1-15-13-17(7-8-18(15)19-5-3-4-6-20(19)22)16-9-11-23(12-10-16)28(25,26)14-21(24)27-2/h3-9,13H,10-12,14H2,1-2H3.
What are the key properties of methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 403.48 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-[[4-[4-(2-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).