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

C22H22ClFN2O3S — CID 45279096

IUPAC1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(Cl)ccc1-n1c(CCF)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C22H22ClFN2O3S/c1-14-12-16(23)4-9-21(14)26-15(2)20(13-18(26)10-11-24)22(27)25-17-5-7-19(8-6-17)30(3,28)29/h4-9,12-13H,10-11H2,1-3H3,(H,25,27)
InChIKeyJIGQIQDNHUWUJR-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.92
Rot. Bonds6

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

1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45279096) has the molecular formula C22H22ClFN2O3S and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45279096
Molecular FormulaC22H22ClFN2O3S
Molecular Weight448.95 g/mol
Exact Mass448.10
IUPAC Name1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1cc(Cl)ccc1-n1c(CCF)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C
InChIInChI=1S/C22H22ClFN2O3S/c1-14-12-16(23)4-9-21(14)26-15(2)20(13-18(26)10-11-24)22(27)25-17-5-7-19(8-6-17)30(3,28)29/h4-9,12-13H,10-11H2,1-3H3,(H,25,27)
InChIKeyJIGQIQDNHUWUJR-UHFFFAOYSA-N
XLogP4.92
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.92
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-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-fluoropropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109750
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
N-(3-chloro-4-methylsulfonylphenyl)-1-(4-fluoro-2-methylphenyl)-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483026
1-[2-(difluoromethyl)-4-fluorophenyl]-5-(2-hydroxypropyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 75109699
N-(3,4-difluorophenyl)-2-methyl-5-methylsulfonylbenzamide
CID 9165720
N-(3-chloro-4-methylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 26087165
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
2-hydroxy-3-methyl-N-(4-methylsulfonylphenyl)benzamide
CID 29268979
5-acetyl-N,1-bis(4-chloro-2-methylphenyl)-2-methyl-6-oxopyridine-3-carboxamide
CID 162715923
N-[4-[(3,4-difluorophenyl)sulfonylamino]phenyl]-2-methyl-5-methylsulfonylbenzamide
CID 24636561

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45279096) is 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1cc(Cl)ccc1-n1c(CCF)cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c1C.
What is the InChIKey of 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is JIGQIQDNHUWUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O3S/c1-14-12-16(23)4-9-21(14)26-15(2)20(13-18(26)10-11-24)22(27)25-17-5-7-19(8-6-17)30(3,28)29/h4-9,12-13H,10-11H2,1-3H3,(H,25,27).
What are the key properties of 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 448.95 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45279096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).