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

C21H21ClFNO4S — CID 18379638

IUPACmethyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccc(F)c(Cl)c3)c(C)c2)CC1
InChIInChI=1S/C21H21ClFNO4S/c1-14-11-16(3-5-18(14)17-4-6-20(23)19(22)12-17)15-7-9-24(10-8-15)29(26,27)13-21(25)28-2/h3-7,11-12H,8-10,13H2,1-2H3
InChIKeySBNIGSRNMLWKKN-UHFFFAOYSA-N
MW437.92 g/mol
LogP4.05
Rot. Bonds5

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

methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379638) has the molecular formula C21H21ClFNO4S and a molecular weight of 437.92 g/mol. Its IUPAC name is methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379638
Molecular FormulaC21H21ClFNO4S
Molecular Weight437.92 g/mol
Exact Mass437.09
IUPAC Namemethyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCOC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccc(F)c(Cl)c3)c(C)c2)CC1
InChIInChI=1S/C21H21ClFNO4S/c1-14-11-16(3-5-18(14)17-4-6-20(23)19(22)12-17)15-7-9-24(10-8-15)29(26,27)13-21(25)28-2/h3-7,11-12H,8-10,13H2,1-2H3
InChIKeySBNIGSRNMLWKKN-UHFFFAOYSA-N
XLogP4.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.92
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379638) is methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is COC(=O)CS(=O)(=O)N1CC=C(c2ccc(-c3ccc(F)c(Cl)c3)c(C)c2)CC1.
What is the InChIKey of methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is SBNIGSRNMLWKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO4S/c1-14-11-16(3-5-18(14)17-4-6-20(23)19(22)12-17)15-7-9-24(10-8-15)29(26,27)13-21(25)28-2/h3-7,11-12H,8-10,13H2,1-2H3.
What are the key properties of methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 437.92 g/mol, XLogP of 4.05, 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-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).