2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine

C22H27N3O3S — CID 133277071

IUPAC2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCCOc1ccccc1C1=CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
InChIInChI=1S/C22H27N3O3S/c1-2-28-21-8-4-3-7-20(21)18-11-15-24(16-12-18)22-10-9-19(17-23-22)29(26,27)25-13-5-6-14-25/h3-4,7-11,17H,2,5-6,12-16H2,1H3
InChIKeyVLZNJKAFHXRLQO-UHFFFAOYSA-N
MW413.54 g/mol
LogP3.56
Rot. Bonds6

About 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine

2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine (PubChem CID 133277071) has the molecular formula C22H27N3O3S and a molecular weight of 413.54 g/mol. Its IUPAC name is 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine.

Molecular Properties

Compound Name2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine
PubChem CID133277071
Molecular FormulaC22H27N3O3S
Molecular Weight413.54 g/mol
Exact Mass413.18
IUPAC Name2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine
SMILESCCOc1ccccc1C1=CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1
InChIInChI=1S/C22H27N3O3S/c1-2-28-21-8-4-3-7-20(21)18-11-15-24(16-12-18)22-10-9-19(17-23-22)29(26,27)25-13-5-6-14-25/h3-4,7-11,17H,2,5-6,12-16H2,1H3
InChIKeyVLZNJKAFHXRLQO-UHFFFAOYSA-N
XLogP3.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine?
The IUPAC name of 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine (CID 133277071) is 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine.
What is the SMILES notation for 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine?
The canonical SMILES for 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine is CCOc1ccccc1C1=CCN(c2ccc(S(=O)(=O)N3CCCC3)cn2)CC1.
What is the InChIKey of 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine?
The InChIKey is VLZNJKAFHXRLQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3S/c1-2-28-21-8-4-3-7-20(21)18-11-15-24(16-12-18)22-10-9-19(17-23-22)29(26,27)25-13-5-6-14-25/h3-4,7-11,17H,2,5-6,12-16H2,1H3.
What are the key properties of 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine?
2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine has a molecular weight of 413.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-ethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]-5-pyrrolidin-1-ylsulfonylpyridine is sourced from PubChem (CID 133277071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).