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

C20H19ClFNO4S — CID 141009834

IUPAC2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFNO4S/c1-13-10-15(2-4-17(13)16-3-5-19(22)18(21)11-16)14-6-8-23(9-7-14)28(26,27)12-20(24)25/h2-6,10-11H,7-9,12H2,1H3,(H,24,25)
InChIKeyZVEBVWXJONMAFU-UHFFFAOYSA-N
MW423.89 g/mol
LogP3.96
Rot. Bonds5

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

2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (PubChem CID 141009834) has the molecular formula C20H19ClFNO4S and a molecular weight of 423.89 g/mol. Its IUPAC name is 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
PubChem CID141009834
Molecular FormulaC20H19ClFNO4S
Molecular Weight423.89 g/mol
Exact Mass423.07
IUPAC Name2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid
SMILESCc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H19ClFNO4S/c1-13-10-15(2-4-17(13)16-3-5-19(22)18(21)11-16)14-6-8-23(9-7-14)28(26,27)12-20(24)25/h2-6,10-11H,7-9,12H2,1H3,(H,24,25)
InChIKeyZVEBVWXJONMAFU-UHFFFAOYSA-N
XLogP3.96
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The IUPAC name of 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid (CID 141009834) is 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid.
What is the SMILES notation for 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The canonical SMILES for 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is Cc1cc(C2=CCN(S(=O)(=O)CC(=O)O)CC2)ccc1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
The InChIKey is ZVEBVWXJONMAFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO4S/c1-13-10-15(2-4-17(13)16-3-5-19(22)18(21)11-16)14-6-8-23(9-7-14)28(26,27)12-20(24)25/h2-6,10-11H,7-9,12H2,1H3,(H,24,25).
What are the key properties of 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid?
2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid has a molecular weight of 423.89 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(3-chloro-4-fluorophenyl)-3-methylphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetic acid is sourced from PubChem (CID 141009834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).