N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H29FN2O5S — CID 5295983

IUPACN-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(OCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O5S/c1-2-3-16-30-19-8-10-20(11-9-19)31-17-14-25-23(27)22-5-4-15-26(22)32(28,29)21-12-6-18(24)7-13-21/h6-13,22H,2-5,14-17H2,1H3,(H,25,27)
InChIKeyVSHMIJRURLJAIS-UHFFFAOYSA-N
MW464.56 g/mol
LogP3.35
Rot. Bonds11

About N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 5295983) has the molecular formula C23H29FN2O5S and a molecular weight of 464.56 g/mol. Its IUPAC name is N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID5295983
Molecular FormulaC23H29FN2O5S
Molecular Weight464.56 g/mol
Exact Mass464.18
IUPAC NameN-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCCCCOc1ccc(OCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C23H29FN2O5S/c1-2-3-16-30-19-8-10-20(11-9-19)31-17-14-25-23(27)22-5-4-15-26(22)32(28,29)21-12-6-18(24)7-13-21/h6-13,22H,2-5,14-17H2,1H3,(H,25,27)
InChIKeyVSHMIJRURLJAIS-UHFFFAOYSA-N
XLogP3.35
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfonyl-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
CID 18150496
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenoxy)propyl]pyrrolidine-2-carboxamide
CID 24615813
1-(4-fluorophenyl)sulfonyl-N-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]pyrrolidine-2-carboxamide
CID 43050515
(2R)-1-(4-fluorophenyl)sulfonyl-N-(3-methylbutyl)pyrrolidine-2-carboxamide
CID 30805011
(2S)-N-butyl-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 34230666
methyl 3-[[1-(4-fluorophenyl)sulfonylpiperidine-2-carbonyl]amino]propanoate
CID 53263010
1-(4-chlorophenyl)sulfonyl-N-(3-ethoxypropyl)pyrrolidine-2-carboxamide
CID 653737
1-naphthalen-2-ylsulfonyl-N-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 3497150
N-[(3-ethoxy-5-fluorophenyl)methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 70941519
(2S)-1-(4-fluorophenyl)sulfonyl-N-[2-(4-sulfamoylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 26644505
1-(4-piperidin-1-ylsulfonylphenyl)sulfonyl-N-propylpyrrolidine-2-carboxamide
CID 42946902
(2S)-1-(4-fluorophenyl)sulfonyl-N-(2-oxopropyl)piperidine-2-carboxamide
CID 57063766

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 5295983) is N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CCCCOc1ccc(OCCNC(=O)C2CCCN2S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VSHMIJRURLJAIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O5S/c1-2-3-16-30-19-8-10-20(11-9-19)31-17-14-25-23(27)22-5-4-15-26(22)32(28,29)21-12-6-18(24)7-13-21/h6-13,22H,2-5,14-17H2,1H3,(H,25,27).
What are the key properties of N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 464.56 g/mol, XLogP of 3.35, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenoxy)ethyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 5295983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).