[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

C23H28FN3O4S — CID 30128027

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H28FN3O4S/c1-17-5-10-20(31-2)16-22(17)32(29,30)27-11-3-4-21(27)23(28)26-14-12-25(13-15-26)19-8-6-18(24)7-9-19/h5-10,16,21H,3-4,11-15H2,1-2H3/t21-/m1/s1
InChIKeyNUOJOIHWJPTPDO-OAQYLSRUSA-N
MW461.56 g/mol
LogP2.64
Rot. Bonds5

About [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (PubChem CID 30128027) has the molecular formula C23H28FN3O4S and a molecular weight of 461.56 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
PubChem CID30128027
Molecular FormulaC23H28FN3O4S
Molecular Weight461.56 g/mol
Exact Mass461.18
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
SMILESCOc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C23H28FN3O4S/c1-17-5-10-20(31-2)16-22(17)32(29,30)27-11-3-4-21(27)23(28)26-14-12-25(13-15-26)19-8-6-18(24)7-9-19/h5-10,16,21H,3-4,11-15H2,1-2H3/t21-/m1/s1
InChIKeyNUOJOIHWJPTPDO-OAQYLSRUSA-N
XLogP2.64
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.56
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 30128051
(4-ethylpiperazin-1-yl)-[(2S)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128102
(4-benzhydrylpiperazin-1-yl)-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone
CID 30128010
(2S)-N-(2,6-difluorophenyl)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127867
(2R)-N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127642
N-tert-butyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 43888288
[(2S)-1-(4-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 110285952
[4-(4-fluorophenyl)piperazin-1-yl]-(1-methylsulfonylpiperidin-2-yl)methanone
CID 16580978
1-(5-methoxy-2-methylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 43888284
(2S)-N,N-diethyl-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 30127968
[1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-[4-(6-methoxy-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 16923913
(2S)-1-(5-fluoro-2-methylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 51888037

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone (CID 30128027) is [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is COc1ccc(C)c(S(=O)(=O)N2CCC[C@@H]2C(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
The InChIKey is NUOJOIHWJPTPDO-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H28FN3O4S/c1-17-5-10-20(31-2)16-22(17)32(29,30)27-11-3-4-21(27)23(28)26-14-12-25(13-15-26)19-8-6-18(24)7-9-19/h5-10,16,21H,3-4,11-15H2,1-2H3/t21-/m1/s1.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone has a molecular weight of 461.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[(2R)-1-(5-methoxy-2-methylphenyl)sulfonylpyrrolidin-2-yl]methanone is sourced from PubChem (CID 30128027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).