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

C23H27NO6S — CID 18379552

IUPACmethyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)OC)CC3)cc2OC)c1
InChIInChI=1S/C23H27NO6S/c1-4-30-20-7-5-6-19(14-20)21-9-8-18(15-22(21)28-2)17-10-12-24(13-11-17)31(26,27)16-23(25)29-3/h5-10,14-15H,4,11-13,16H2,1-3H3
InChIKeyAUYQDUDXYSVNDT-UHFFFAOYSA-N
MW445.54 g/mol
LogP3.35
Rot. Bonds8

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

methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (PubChem CID 18379552) has the molecular formula C23H27NO6S and a molecular weight of 445.54 g/mol. Its IUPAC name is methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
PubChem CID18379552
Molecular FormulaC23H27NO6S
Molecular Weight445.54 g/mol
Exact Mass445.16
IUPAC Namemethyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate
SMILESCCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)OC)CC3)cc2OC)c1
InChIInChI=1S/C23H27NO6S/c1-4-30-20-7-5-6-19(14-20)21-9-8-18(15-22(21)28-2)17-10-12-24(13-11-17)31(26,27)16-23(25)29-3/h5-10,14-15H,4,11-13,16H2,1-3H3
InChIKeyAUYQDUDXYSVNDT-UHFFFAOYSA-N
XLogP3.35
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The IUPAC name of methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate (CID 18379552) is methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate.
What is the SMILES notation for methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The canonical SMILES for methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is CCOc1cccc(-c2ccc(C3=CCN(S(=O)(=O)CC(=O)OC)CC3)cc2OC)c1.
What is the InChIKey of methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
The InChIKey is AUYQDUDXYSVNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO6S/c1-4-30-20-7-5-6-19(14-20)21-9-8-18(15-22(21)28-2)17-10-12-24(13-11-17)31(26,27)16-23(25)29-3/h5-10,14-15H,4,11-13,16H2,1-3H3.
What are the key properties of methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate?
methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate has a molecular weight of 445.54 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[4-(3-ethoxyphenyl)-3-methoxyphenyl]-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]acetate is sourced from PubChem (CID 18379552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).