[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C22H26FN3O5S2 — CID 27828098

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H26FN3O5S2/c1-17-7-9-19(10-8-17)33(30,31)26-11-3-6-21(26)22(27)24-12-14-25(15-13-24)32(28,29)20-5-2-4-18(23)16-20/h2,4-5,7-10,16,21H,3,6,11-15H2,1H3/t21-/m0/s1
InChIKeyMQWJBVXXUJVLBD-NRFANRHFSA-N
MW495.60 g/mol
LogP1.82
Rot. Bonds5

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 27828098) has the molecular formula C22H26FN3O5S2 and a molecular weight of 495.60 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID27828098
Molecular FormulaC22H26FN3O5S2
Molecular Weight495.60 g/mol
Exact Mass495.13
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1
InChIInChI=1S/C22H26FN3O5S2/c1-17-7-9-19(10-8-17)33(30,31)26-11-3-6-21(26)22(27)24-12-14-25(15-13-24)32(28,29)20-5-2-4-18(23)16-20/h2,4-5,7-10,16,21H,3,6,11-15H2,1H3/t21-/m0/s1
InChIKeyMQWJBVXXUJVLBD-NRFANRHFSA-N
XLogP1.82
TPSA95.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 27828098) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N2CCN(S(=O)(=O)c3cccc(F)c3)CC2)cc1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is MQWJBVXXUJVLBD-NRFANRHFSA-N. The full InChI is InChI=1S/C22H26FN3O5S2/c1-17-7-9-19(10-8-17)33(30,31)26-11-3-6-21(26)22(27)24-12-14-25(15-13-24)32(28,29)20-5-2-4-18(23)16-20/h2,4-5,7-10,16,21H,3,6,11-15H2,1H3/t21-/m0/s1.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 495.60 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 27828098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).