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

C21H24FN3O5S — CID 91904312

IUPAC[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N3CCOCC3)C2)cc1F
InChIInChI=1S/C21H24FN3O5S/c1-15-4-5-17(13-19(15)22)31(27,28)25-8-6-16(14-25)30-20-18(3-2-7-23-20)21(26)24-9-11-29-12-10-24/h2-5,7,13,16H,6,8-12,14H2,1H3
InChIKeyXXQXTCOCSAGQRJ-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.84
Rot. Bonds5

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

[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone (PubChem CID 91904312) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
PubChem CID91904312
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N3CCOCC3)C2)cc1F
InChIInChI=1S/C21H24FN3O5S/c1-15-4-5-17(13-19(15)22)31(27,28)25-8-6-16(14-25)30-20-18(3-2-7-23-20)21(26)24-9-11-29-12-10-24/h2-5,7,13,16H,6,8-12,14H2,1H3
InChIKeyXXQXTCOCSAGQRJ-UHFFFAOYSA-N
XLogP1.84
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone (CID 91904312) is [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone is Cc1ccc(S(=O)(=O)N2CCC(Oc3ncccc3C(=O)N3CCOCC3)C2)cc1F.
What is the InChIKey of [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
The InChIKey is XXQXTCOCSAGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-15-4-5-17(13-19(15)22)31(27,28)25-8-6-16(14-25)30-20-18(3-2-7-23-20)21(26)24-9-11-29-12-10-24/h2-5,7,13,16H,6,8-12,14H2,1H3.
What are the key properties of [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone?
[2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone has a molecular weight of 449.50 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(3-fluoro-4-methylphenyl)sulfonylpyrrolidin-3-yl]oxy-3-pyridinyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91904312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).