N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

C21H18ClFN4O5S2 — CID 118884398

IUPACN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIInChI=1S/C21H18ClFN4O5S2/c22-14-9-13(10-15(23)11-14)12-25-18(28)21(30)5-7-27(19(21)29)16-1-3-17(4-2-16)34(31,32)26-20-24-6-8-33-20/h1-4,6,8-11,30H,5,7,12H2,(H,24,26)(H,25,28)
InChIKeyCHFLIAXPSPJVNT-UHFFFAOYSA-N
MW524.98 g/mol
LogP2.52
Rot. Bonds7

About N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 118884398) has the molecular formula C21H18ClFN4O5S2 and a molecular weight of 524.98 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID118884398
Molecular FormulaC21H18ClFN4O5S2
Molecular Weight524.98 g/mol
Exact Mass524.04
IUPAC NameN-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O
InChIInChI=1S/C21H18ClFN4O5S2/c22-14-9-13(10-15(23)11-14)12-25-18(28)21(30)5-7-27(19(21)29)16-1-3-17(4-2-16)34(31,32)26-20-24-6-8-33-20/h1-4,6,8-11,30H,5,7,12H2,(H,24,26)(H,25,28)
InChIKeyCHFLIAXPSPJVNT-UHFFFAOYSA-N
XLogP2.52
TPSA128.70 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.98
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide (CID 118884398) is N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(c2ccc(S(=O)(=O)Nc3nccs3)cc2)C1=O.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is CHFLIAXPSPJVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O5S2/c22-14-9-13(10-15(23)11-14)12-25-18(28)21(30)5-7-27(19(21)29)16-1-3-17(4-2-16)34(31,32)26-20-24-6-8-33-20/h1-4,6,8-11,30H,5,7,12H2,(H,24,26)(H,25,28).
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide?
N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 524.98 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118884398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).