ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate

C21H25F2NO4S — CID 4185012

IUPACethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C21H25F2NO4S/c1-3-28-21(25)6-4-5-13-24(15-17-7-9-18(22)10-8-17)29(26,27)19-11-12-20(23)16(2)14-19/h7-12,14H,3-6,13,15H2,1-2H3
InChIKeyVLOQGHXHEWSGIG-UHFFFAOYSA-N
MW425.50 g/mol
LogP4.20
Rot. Bonds10

About ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate

ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate (PubChem CID 4185012) has the molecular formula C21H25F2NO4S and a molecular weight of 425.50 g/mol. Its IUPAC name is ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
PubChem CID4185012
Molecular FormulaC21H25F2NO4S
Molecular Weight425.50 g/mol
Exact Mass425.15
IUPAC Nameethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)c(C)c1
InChIInChI=1S/C21H25F2NO4S/c1-3-28-21(25)6-4-5-13-24(15-17-7-9-18(22)10-8-17)29(26,27)19-11-12-20(23)16(2)14-19/h7-12,14H,3-6,13,15H2,1-2H3
InChIKeyVLOQGHXHEWSGIG-UHFFFAOYSA-N
XLogP4.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.50
LogP ≤ 54.20
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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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The IUPAC name of ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate (CID 4185012) is ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate is CCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1ccc(F)c(C)c1.
What is the InChIKey of ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The InChIKey is VLOQGHXHEWSGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO4S/c1-3-28-21(25)6-4-5-13-24(15-17-7-9-18(22)10-8-17)29(26,27)19-11-12-20(23)16(2)14-19/h7-12,14H,3-6,13,15H2,1-2H3.
What are the key properties of ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate has a molecular weight of 425.50 g/mol, XLogP of 4.20, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-fluoro-3-methylphenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate is sourced from PubChem (CID 4185012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).