N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide

C27H25FN2O3S — CID 24899463

IUPACN-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide
SMILESCc1c(CCNC(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3S/c1-19-22(16-17-29-27(31)21-6-4-3-5-7-21)18-26(30(19)24-12-10-23(28)11-13-24)20-8-14-25(15-9-20)34(2,32)33/h3-15,18H,16-17H2,1-2H3,(H,29,31)
InChIKeyWXZLTMVNESGCJU-UHFFFAOYSA-N
MW476.57 g/mol
LogP4.97
Rot. Bonds7

About N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide

N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide (PubChem CID 24899463) has the molecular formula C27H25FN2O3S and a molecular weight of 476.57 g/mol. Its IUPAC name is N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide.

Molecular Properties

Compound NameN-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide
PubChem CID24899463
Molecular FormulaC27H25FN2O3S
Molecular Weight476.57 g/mol
Exact Mass476.16
IUPAC NameN-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide
SMILESCc1c(CCNC(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIInChI=1S/C27H25FN2O3S/c1-19-22(16-17-29-27(31)21-6-4-3-5-7-21)18-26(30(19)24-12-10-23(28)11-13-24)20-8-14-25(15-9-20)34(2,32)33/h3-15,18H,16-17H2,1-2H3,(H,29,31)
InChIKeyWXZLTMVNESGCJU-UHFFFAOYSA-N
XLogP4.97
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzoic acid
CID 68803049
2-[[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]acetyl]amino]ethyl nitrate
CID 56929489
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol
CID 66693208
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfonylethyl)pyrrole
CID 155532119
1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)-3-(2-propylsulfinylethyl)pyrrole
CID 155521151
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
CID 68806267
2-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethoxy]ethyl nitrite
CID 123921078
1-(4-fluorophenyl)-2-methyl-5-phenyl-N-propylpyrrole-3-carboxamide
CID 7212800
3-[(4-chlorophenoxy)methyl]-1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrole
CID 10504537
2-[1-(3-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]-N-propan-2-ylacetamide
CID 118729198
3-[1-(4-fluorophenyl)-5-(4-methylsulfonylphenyl)pyrrol-2-yl]propanoic acid
CID 10524261
N-[2-(2,5-difluorophenyl)ethyl]benzamide
CID 110788162

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide?
The IUPAC name of N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide (CID 24899463) is N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide.
What is the SMILES notation for N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide?
The canonical SMILES for N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide is Cc1c(CCNC(=O)c2ccccc2)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1.
What is the InChIKey of N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide?
The InChIKey is WXZLTMVNESGCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3S/c1-19-22(16-17-29-27(31)21-6-4-3-5-7-21)18-26(30(19)24-12-10-23(28)11-13-24)20-8-14-25(15-9-20)34(2,32)33/h3-15,18H,16-17H2,1-2H3,(H,29,31).
What are the key properties of N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide?
N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide has a molecular weight of 476.57 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethyl]benzamide is sourced from PubChem (CID 24899463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).