ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate

C20H22Cl2FNO4S — CID 4185013

IUPACethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FNO4S/c1-2-28-20(25)5-3-4-12-24(14-15-6-9-17(23)10-7-15)29(26,27)19-13-16(21)8-11-18(19)22/h6-11,13H,2-5,12,14H2,1H3
InChIKeyLLKQCGDFYRWQDS-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.06
Rot. Bonds10

About ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate

ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate (PubChem CID 4185013) has the molecular formula C20H22Cl2FNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
PubChem CID4185013
Molecular FormulaC20H22Cl2FNO4S
Molecular Weight462.37 g/mol
Exact Mass461.06
IUPAC Nameethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FNO4S/c1-2-28-20(25)5-3-4-12-24(14-15-6-9-17(23)10-7-15)29(26,27)19-13-16(21)8-11-18(19)22/h6-11,13H,2-5,12,14H2,1H3
InChIKeyLLKQCGDFYRWQDS-UHFFFAOYSA-N
XLogP5.06
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 55.06
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 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
CID 4179075
ethyl 5-[(4-fluorophenyl)methyl-(3-nitrophenyl)sulfonylamino]pentanoate
CID 46371362
2-[(2,5-dichlorophenyl)sulfonyl-(3-methoxypropyl)amino]-N-[(4-fluorophenyl)methyl]-N-[(3-methylthiophen-2-yl)methyl]acetamide
CID 3691300
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
ethyl 4-(4-chloro-3-fluorophenyl)butanoate
CID 159928363
N-[[4-(aminomethyl)phenyl]methyl]-3,5-dichloro-N-[(4-fluorophenyl)methyl]-2-hydroxybenzenesulfonamide
CID 58531430
ethyl 3-[(3,4-difluorophenyl)methyl-methylamino]propanoate
CID 113221274
ethyl 7-[methylsulfonyl-[[4-(2-phenylethyl)phenyl]methyl]amino]heptanoate
CID 54147844
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
5-chloro-2-methoxy-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 46319242
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(4-fluorophenyl)methyl]acetamide
CID 4816152
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The IUPAC name of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate (CID 4185013) is ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate is CCOC(=O)CCCCN(Cc1ccc(F)cc1)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
The InChIKey is LLKQCGDFYRWQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FNO4S/c1-2-28-20(25)5-3-4-12-24(14-15-6-9-17(23)10-7-15)29(26,27)19-13-16(21)8-11-18(19)22/h6-11,13H,2-5,12,14H2,1H3.
What are the key properties of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate?
ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate has a molecular weight of 462.37 g/mol, XLogP of 5.06, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]pentanoate is sourced from PubChem (CID 4185013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).