1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C21H24FN3O5S — CID 50830840

IUPAC1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN3O5S/c1-30-14-12-23-20(26)19-3-2-13-25(19)21(27)15-4-8-17(9-5-15)24-31(28,29)18-10-6-16(22)7-11-18/h4-11,19,24H,2-3,12-14H2,1H3,(H,23,26)
InChIKeyJVXPFHWOOHLWLH-UHFFFAOYSA-N
MW449.50 g/mol
LogP1.99
Rot. Bonds8

About 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 50830840) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID50830840
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C21H24FN3O5S/c1-30-14-12-23-20(26)19-3-2-13-25(19)21(27)15-4-8-17(9-5-15)24-31(28,29)18-10-6-16(22)7-11-18/h4-11,19,24H,2-3,12-14H2,1H3,(H,23,26)
InChIKeyJVXPFHWOOHLWLH-UHFFFAOYSA-N
XLogP1.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 46388282
(2R)-1-[4-[(4-fluorobenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729847
(2S)-1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-propylpyrrolidine-2-carboxamide
CID 92730058
N-cyclopropyl-1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50830865
1-[4-[(4-methoxyphenyl)sulfonylamino]benzoyl]-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 50831023
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)piperidine-4-carboxamide
CID 20973095
N-butyl-1-[4-[(4-chlorophenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 50831007
(2S)-1-(4-benzamidobenzoyl)-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 92729848
1-[4-[(2,4-dimethylphenyl)sulfonylamino]benzoyl]-N-(3-methoxypropyl)pyrrolidine-2-carboxamide
CID 50831114
1-[4-[(4-methoxybenzoyl)amino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 50829987
1-[4-(2-methoxyethylsulfamoyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119355684
1-[4-[(2-methoxyphenyl)sulfamoyl]benzoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55977950

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 50830840) is 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)C1CCCN1C(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is JVXPFHWOOHLWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-30-14-12-23-20(26)19-3-2-13-25(19)21(27)15-4-8-17(9-5-15)24-31(28,29)18-10-6-16(22)7-11-18/h4-11,19,24H,2-3,12-14H2,1H3,(H,23,26).
What are the key properties of 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 449.50 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)sulfonylamino]benzoyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 50830840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).