1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide

C21H19ClF3N3O4S — CID 67448348

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N3O4S/c1-12-17(20(30)27-14-3-5-16(6-4-14)33(26,31)32)11-15(8-9-29)28(12)19-7-2-13(22)10-18(19)21(23,24)25/h2-7,10-11,29H,8-9H2,1H3,(H,27,30)(H2,26,31,32)
InChIKeyOQDSVUYIOKSPEC-UHFFFAOYSA-N
MW501.91 g/mol
LogP3.89
Rot. Bonds6

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide (PubChem CID 67448348) has the molecular formula C21H19ClF3N3O4S and a molecular weight of 501.91 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide
PubChem CID67448348
Molecular FormulaC21H19ClF3N3O4S
Molecular Weight501.91 g/mol
Exact Mass501.07
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C21H19ClF3N3O4S/c1-12-17(20(30)27-14-3-5-16(6-4-14)33(26,31)32)11-15(8-9-29)28(12)19-7-2-13(22)10-18(19)21(23,24)25/h2-7,10-11,29H,8-9H2,1H3,(H,27,30)(H2,26,31,32)
InChIKeyOQDSVUYIOKSPEC-UHFFFAOYSA-N
XLogP3.89
TPSA114.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.91
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-methyl-4-[(4-methylsulfonylphenyl)carbamoyl]pyrrol-2-yl] acetate
CID 67376657
1-(4-chloro-2-methylphenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 45279096
1-(2-chloro-4-fluorophenyl)-5-(2-fluoroethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
CID 58482993
1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807746
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001
N-(3-chloro-4-methylsulfonylphenyl)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-5-[(2S)-2-hydroxypropyl]-2-methylpyrrole-3-carboxamide
CID 58483035
2,5-dimethyl-N-[4-sulfamoyl-3-(trifluoromethyl)phenyl]-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807899
N-[4-(acetylsulfamoyl)phenyl]-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808088
5-chloro-2-(propanoylamino)-N-(4-sulfamoylphenyl)benzamide
CID 10362460
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2-chloro-N-(3-chloro-4-fluorophenyl)-5-sulfamoylbenzamide
CID 36704856

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide (CID 67448348) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(N)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
The InChIKey is OQDSVUYIOKSPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF3N3O4S/c1-12-17(20(30)27-14-3-5-16(6-4-14)33(26,31)32)11-15(8-9-29)28(12)19-7-2-13(22)10-18(19)21(23,24)25/h2-7,10-11,29H,8-9H2,1H3,(H,27,30)(H2,26,31,32).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide has a molecular weight of 501.91 g/mol, XLogP of 3.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-sulfamoylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 67448348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).