[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone

C22H27N3O5S — CID 91904328

IUPAC[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C22H27N3O5S/c1-2-17-5-7-19(8-6-17)31(27,28)25-11-9-18(16-25)30-21-20(4-3-10-23-21)22(26)24-12-14-29-15-13-24/h3-8,10,18H,2,9,11-16H2,1H3
InChIKeyGPADKERUPXDQEW-UHFFFAOYSA-N
MW445.54 g/mol
LogP1.96
Rot. Bonds6

About [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone

[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 91904328) has the molecular formula C22H27N3O5S and a molecular weight of 445.54 g/mol. Its IUPAC name is [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID91904328
Molecular FormulaC22H27N3O5S
Molecular Weight445.54 g/mol
Exact Mass445.17
IUPAC Name[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N3CCOCC3)C2)cc1
InChIInChI=1S/C22H27N3O5S/c1-2-17-5-7-19(8-6-17)31(27,28)25-11-9-18(16-25)30-21-20(4-3-10-23-21)22(26)24-12-14-29-15-13-24/h3-8,10,18H,2,9,11-16H2,1H3
InChIKeyGPADKERUPXDQEW-UHFFFAOYSA-N
XLogP1.96
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.54
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone (CID 91904328) is [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone is CCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N3CCOCC3)C2)cc1.
What is the InChIKey of [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is GPADKERUPXDQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5S/c1-2-17-5-7-19(8-6-17)31(27,28)25-11-9-18(16-25)30-21-20(4-3-10-23-21)22(26)24-12-14-29-15-13-24/h3-8,10,18H,2,9,11-16H2,1H3.
What are the key properties of [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
[2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 445.54 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91904328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).