ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate

C24H32FNO4S — CID 4185009

IUPACethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H32FNO4S/c1-5-30-23(27)8-6-7-17-26(18-19-9-13-21(25)14-10-19)31(28,29)22-15-11-20(12-16-22)24(2,3)4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyFFFDXGQMTJOUHP-UHFFFAOYSA-N
MW449.59 g/mol
LogP5.05
Rot. Bonds10

About ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate

ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate (PubChem CID 4185009) has the molecular formula C24H32FNO4S and a molecular weight of 449.59 g/mol. Its IUPAC name is ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
PubChem CID4185009
Molecular FormulaC24H32FNO4S
Molecular Weight449.59 g/mol
Exact Mass449.20
IUPAC Nameethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C24H32FNO4S/c1-5-30-23(27)8-6-7-17-26(18-19-9-13-21(25)14-10-19)31(28,29)22-15-11-20(12-16-22)24(2,3)4/h9-16H,5-8,17-18H2,1-4H3
InChIKeyFFFDXGQMTJOUHP-UHFFFAOYSA-N
XLogP5.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.59
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3-{N-[(2-fluorophenyl)methyl]4-methylbenzenesulfonamido}propanoate
CID 4179072
ethyl (3S,6R)-3-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenylpiperidine-3-carboxylate
CID 102154824
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849965
Ethyl 2-[(4-fluorophenyl)methyl-(4-propan-2-ylphenyl)sulfonylamino]acetate
CID 4171323
Ethyl 4-(N-{[4-(trifluoromethyl)phenyl]methyl}4-(propan-2-YL)benzenesulfonamido)butanoate
CID 4171325
Ethyl 4-(N-{[4-(trifluoromethyl)phenyl]methyl}4-tert-butylbenzenesulfonamido)butanoate
CID 4171326
Ethyl 3-{N-[(2-fluorophenyl)methyl]4-tert-butylbenzenesulfonamido}propanoate
CID 4174608
Ethyl 4-[(4-fluorophenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]butanoate
CID 4174700
Ethyl 4-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]butanoate
CID 4174702
Ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
CID 4185012
Ethyl 3-[(4-fluorophenyl)methyl-(4-fluorophenyl)sulfonylamino]propanoate
CID 4581290
Ethyl 3-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]propanoate
CID 4639232

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The IUPAC name of ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate (CID 4185009) is ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate is CCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The InChIKey is FFFDXGQMTJOUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FNO4S/c1-5-30-23(27)8-6-7-17-26(18-19-9-13-21(25)14-10-19)31(28,29)22-15-11-20(12-16-22)24(2,3)4/h9-16H,5-8,17-18H2,1-4H3.
What are the key properties of ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate has a molecular weight of 449.59 g/mol, XLogP of 5.05, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-tert-butylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate is sourced from PubChem (CID 4185009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).