N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C22H27FN2O3S — CID 5295985

IUPACN-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(26)20-5-4-14-25(20)29(27,28)19-12-10-18(23)11-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,26)
InChIKeyJQQSUDKZCWENKR-UHFFFAOYSA-N
MW418.53 g/mol
LogP3.59
Rot. Bonds5

About N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 5295985) has the molecular formula C22H27FN2O3S and a molecular weight of 418.53 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID5295985
Molecular FormulaC22H27FN2O3S
Molecular Weight418.53 g/mol
Exact Mass418.17
IUPAC NameN-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C22H27FN2O3S/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(26)20-5-4-14-25(20)29(27,28)19-12-10-18(23)11-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,26)
InChIKeyJQQSUDKZCWENKR-UHFFFAOYSA-N
XLogP3.59
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 5295985) is N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(C)(C)c1ccc(CNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is JQQSUDKZCWENKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3S/c1-22(2,3)17-8-6-16(7-9-17)15-24-21(26)20-5-4-14-25(20)29(27,28)19-12-10-18(23)11-13-19/h6-13,20H,4-5,14-15H2,1-3H3,(H,24,26).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 418.53 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5295985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).