1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C21H19ClF2N2O3S — CID 58482993

IUPAC1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClF2N2O3S/c1-13-18(21(27)25-15-4-6-17(7-5-15)30(2,28)29)12-16(9-10-23)26(13)20-8-3-14(24)11-19(20)22/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyJOLHQGOEQLZXOU-UHFFFAOYSA-N
MW452.91 g/mol
LogP4.75
Rot. Bonds6

About 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 58482993) has the molecular formula C21H19ClF2N2O3S and a molecular weight of 452.91 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID58482993
Molecular FormulaC21H19ClF2N2O3S
Molecular Weight452.91 g/mol
Exact Mass452.08
IUPAC Name1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1Cl
InChIInChI=1S/C21H19ClF2N2O3S/c1-13-18(21(27)25-15-4-6-17(7-5-15)30(2,28)29)12-16(9-10-23)26(13)20-8-3-14(24)11-19(20)22/h3-8,11-12H,9-10H2,1-2H3,(H,25,27)
InChIKeyJOLHQGOEQLZXOU-UHFFFAOYSA-N
XLogP4.75
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
N-(3-chloro-4-methylsulfonylphenyl)-1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483026
1-[1-(2-chloro-4-fluorophenyl)-5-methyl-4-[(4-methylsulfonylanilino)methyl]pyrrol-2-yl]propan-2-ol
CID 91199704
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide
CID 67448348
[1-[4-chloro-2-(trifluoromethyl)phenyl]-5-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
CID 67376657
5-(2-chloro-4-fluorophenyl)-1-[(2R,3S)-3-hydroxybutan-2-yl]-4-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45380876
4-[(2-chloro-4-fluorobenzoyl)amino]benzenesulfonyl chloride
CID 43096347
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2-chloro-N-(4-methylphenyl)-5-methylsulfonylbenzamide
CID 7899858

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 58482993) is 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCF)n1-c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is JOLHQGOEQLZXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O3S/c1-13-18(21(27)25-15-4-6-17(7-5-15)30(2,28)29)12-16(9-10-23)26(13)20-8-3-14(24)11-19(20)22/h3-8,11-12H,9-10H2,1-2H3,(H,25,27).
What are the key properties of 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 452.91 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 58482993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).