[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

C24H25ClFN3O3S — CID 3638952

IUPAC[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3cccc(F)c3)c2C)CC1
InChIInChI=1S/C24H25ClFN3O3S/c1-3-33(31,32)28-13-11-27(12-14-28)24(30)22-16-23(18-7-9-19(25)10-8-18)29(17(22)2)21-6-4-5-20(26)15-21/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyXDBLWLYVUAGAOI-UHFFFAOYSA-N
MW490.00 g/mol
LogP4.35
Rot. Bonds5

About [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone

[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (PubChem CID 3638952) has the molecular formula C24H25ClFN3O3S and a molecular weight of 490.00 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
PubChem CID3638952
Molecular FormulaC24H25ClFN3O3S
Molecular Weight490.00 g/mol
Exact Mass489.13
IUPAC Name[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone
SMILESCCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3cccc(F)c3)c2C)CC1
InChIInChI=1S/C24H25ClFN3O3S/c1-3-33(31,32)28-13-11-27(12-14-28)24(30)22-16-23(18-7-9-19(25)10-8-18)29(17(22)2)21-6-4-5-20(26)15-21/h4-10,15-16H,3,11-14H2,1-2H3
InChIKeyXDBLWLYVUAGAOI-UHFFFAOYSA-N
XLogP4.35
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.00
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 4620719
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-2-phenylethanone
CID 4691657
1-[4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 3993766
4-[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrole-3-carbonyl]-N-(2-fluorophenyl)piperazine-1-carboxamide
CID 3873522
[5-(4-chlorophenyl)-1-(2,4-difluorophenyl)-2-methylpyrrol-3-yl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 42785681
[4-[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrole-3-carbonyl]piperazin-1-yl]-phenylmethanone
CID 3899954
1-[4-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrole-3-carbonyl]piperazin-1-yl]ethanone
CID 24718477
(4-benzhydrylpiperazin-1-yl)-[5-(4-chlorophenyl)-1-(2-fluorophenyl)-2-methylpyrrol-3-yl]methanone
CID 46126567
5-(4-chlorophenyl)-1-(3-fluorophenyl)-N-(3-methoxypropyl)-2-methylpyrrole-3-carboxamide
CID 7218711
N-tert-butyl-4-[5-(4-chlorophenyl)-1-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]piperazine-1-carboxamide
CID 3638949
[5-(4-chlorophenyl)-2-methyl-1-(3-methylphenyl)pyrrol-3-yl]-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 42665880
[5-(4-chlorophenyl)-1-(4-methoxyphenyl)-2-methylpyrrol-3-yl]-(4-ethylpiperazin-1-yl)methanone
CID 42785656

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone (CID 3638952) is [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is CCS(=O)(=O)N1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3cccc(F)c3)c2C)CC1.
What is the InChIKey of [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
The InChIKey is XDBLWLYVUAGAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN3O3S/c1-3-33(31,32)28-13-11-27(12-14-28)24(30)22-16-23(18-7-9-19(25)10-8-18)29(17(22)2)21-6-4-5-20(26)15-21/h4-10,15-16H,3,11-14H2,1-2H3.
What are the key properties of [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone?
[5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone has a molecular weight of 490.00 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1-(3-fluorophenyl)-2-methylpyrrol-3-yl]-(4-ethylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 3638952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).