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

C20H20FNO4S — CID 18379566

IUPACmethyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C20H20FNO4S/c1-26-20(23)14-27(24,25)22-11-9-15(10-12-22)17-7-8-18(19(21)13-17)16-5-3-2-4-6-16/h2-9,13H,10-12,14H2,1H3
InChIKeyOXKFWRCQJKVREC-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.08
Rot. Bonds5

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

methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379566) has the molecular formula C20H20FNO4S and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379566
Molecular FormulaC20H20FNO4S
Molecular Weight389.45 g/mol
Exact Mass389.11
IUPAC Namemethyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(F)c2)CC1
InChIInChI=1S/C20H20FNO4S/c1-26-20(23)14-27(24,25)22-11-9-15(10-12-22)17-7-8-18(19(21)13-17)16-5-3-2-4-6-16/h2-9,13H,10-12,14H2,1H3
InChIKeyOXKFWRCQJKVREC-UHFFFAOYSA-N
XLogP3.08
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379566) is methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccccc3)c(F)c2)CC1.
What is the InChIKey of methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is OXKFWRCQJKVREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FNO4S/c1-26-20(23)14-27(24,25)22-11-9-15(10-12-22)17-7-8-18(19(21)13-17)16-5-3-2-4-6-16/h2-9,13H,10-12,14H2,1H3.
What are the key properties of methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 389.45 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3-fluoro-4-phenylphenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).