1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one

C19H21NO4S — CID 66876829

IUPAC1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one
SMILESCC(=O)COc1cc(S(=O)(=O)c2ccccc2)ccc1C1CCNC1
InChIInChI=1S/C19H21NO4S/c1-14(21)13-24-19-11-17(7-8-18(19)15-9-10-20-12-15)25(22,23)16-5-3-2-4-6-16/h2-8,11,15,20H,9-10,12-13H2,1H3
InChIKeyHOTHYROFRPDZJR-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.56
Rot. Bonds6

About 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one

1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one (PubChem CID 66876829) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one.

Molecular Properties

Compound Name1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one
PubChem CID66876829
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Name1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one
SMILESCC(=O)COc1cc(S(=O)(=O)c2ccccc2)ccc1C1CCNC1
InChIInChI=1S/C19H21NO4S/c1-14(21)13-24-19-11-17(7-8-18(19)15-9-10-20-12-15)25(22,23)16-5-3-2-4-6-16/h2-8,11,15,20H,9-10,12-13H2,1H3
InChIKeyHOTHYROFRPDZJR-UHFFFAOYSA-N
XLogP2.56
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one?
The IUPAC name of 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one (CID 66876829) is 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one.
What is the SMILES notation for 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one?
The canonical SMILES for 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one is CC(=O)COc1cc(S(=O)(=O)c2ccccc2)ccc1C1CCNC1.
What is the InChIKey of 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one?
The InChIKey is HOTHYROFRPDZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-14(21)13-24-19-11-17(7-8-18(19)15-9-10-20-12-15)25(22,23)16-5-3-2-4-6-16/h2-8,11,15,20H,9-10,12-13H2,1H3.
What are the key properties of 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one?
1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one has a molecular weight of 359.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(benzenesulfonyl)-2-pyrrolidin-3-ylphenoxy]propan-2-one is sourced from PubChem (CID 66876829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).