1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone

C20H23FN2O4S2 — CID 97184917

IUPAC1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4S2/c21-16-5-3-15(4-6-16)18-2-1-9-23(18)19(24)14-17-7-8-20(28-17)29(25,26)22-10-12-27-13-11-22/h3-8,18H,1-2,9-14H2/t18-/m0/s1
InChIKeyYMNUHJAJMNGMCO-SFHVURJKSA-N
MW438.55 g/mol
LogP2.81
Rot. Bonds5

About 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone

1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone (PubChem CID 97184917) has the molecular formula C20H23FN2O4S2 and a molecular weight of 438.55 g/mol. Its IUPAC name is 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
PubChem CID97184917
Molecular FormulaC20H23FN2O4S2
Molecular Weight438.55 g/mol
Exact Mass438.11
IUPAC Name1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H23FN2O4S2/c21-16-5-3-15(4-6-16)18-2-1-9-23(18)19(24)14-17-7-8-20(28-17)29(25,26)22-10-12-27-13-11-22/h3-8,18H,1-2,9-14H2/t18-/m0/s1
InChIKeyYMNUHJAJMNGMCO-SFHVURJKSA-N
XLogP2.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-morpholin-4-ylsulfonylthiophen-2-yl)-1-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 40987261
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone
CID 137331342
1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 25362514
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone;hydrochloride
CID 119633329
1-(2-ethylpiperidin-1-yl)-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 112760227
1-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 55496650
1-[2-(cyclohexylmethyl)pyrrolidin-1-yl]-2-(5-pyrrolidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 60604851
1-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119650907
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 75841513
2-chloro-1-[5-(4-fluorophenyl)-1,4-oxazepan-4-yl]ethanone
CID 166410704
2-(3-fluorophenyl)-1-[2-(4-fluorophenyl)pyrrolidin-1-yl]ethanone
CID 50747082
2-[5-(azepan-1-ylsulfonyl)thiophen-2-yl]-1-piperidin-1-ylethanone
CID 53067970

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The IUPAC name of 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone (CID 97184917) is 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone.
What is the SMILES notation for 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The canonical SMILES for 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone is O=C(Cc1ccc(S(=O)(=O)N2CCOCC2)s1)N1CCC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
The InChIKey is YMNUHJAJMNGMCO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H23FN2O4S2/c21-16-5-3-15(4-6-16)18-2-1-9-23(18)19(24)14-17-7-8-20(28-17)29(25,26)22-10-12-27-13-11-22/h3-8,18H,1-2,9-14H2/t18-/m0/s1.
What are the key properties of 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone?
1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone has a molecular weight of 438.55 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]-2-(5-morpholin-4-ylsulfonylthiophen-2-yl)ethanone is sourced from PubChem (CID 97184917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).