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

C20H22Cl2FNO4S — CID 4179075

IUPACethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccccc1F)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FNO4S/c1-2-28-20(25)9-5-6-12-24(14-15-7-3-4-8-18(15)23)29(26,27)19-13-16(21)10-11-17(19)22/h3-4,7-8,10-11,13H,2,5-6,9,12,14H2,1H3
InChIKeyLNYYKLZLGFGVPW-UHFFFAOYSA-N
MW462.37 g/mol
LogP5.06
Rot. Bonds10

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

ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate (PubChem CID 4179075) has the molecular formula C20H22Cl2FNO4S and a molecular weight of 462.37 g/mol. Its IUPAC name is ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
PubChem CID4179075
Molecular FormulaC20H22Cl2FNO4S
Molecular Weight462.37 g/mol
Exact Mass461.06
IUPAC Nameethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate
SMILESCCOC(=O)CCCCN(Cc1ccccc1F)S(=O)(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C20H22Cl2FNO4S/c1-2-28-20(25)9-5-6-12-24(14-15-7-3-4-8-18(15)23)29(26,27)19-13-16(21)10-11-17(19)22/h3-4,7-8,10-11,13H,2,5-6,9,12,14H2,1H3
InChIKeyLNYYKLZLGFGVPW-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-[(4-fluorophenyl)methyl]amino]pentanoate
CID 4185013
N-butyl-2,5-dichloro-N-[(2-chloroquinolin-3-yl)methyl]benzenesulfonamide
CID 42706463
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 5090813
(5-ethoxy-5-oxopentyl)-[(2-fluorophenyl)methyl]azanium
CID 4167909
ethyl 2-[(2,6-difluorophenyl)sulfonyl-[[2-[[(2,6-difluorophenyl)sulfonyl-(2-ethoxy-2-oxoethyl)amino]methyl]phenyl]methyl]amino]acetate
CID 164732506
ethyl 4-[2-[(2,5-dichlorophenyl)sulfonyl-(2-phenylethyl)amino]acetyl]piperazine-1-carboxylate
CID 126018420
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
CID 60862342
ethyl 2-[(2,5-difluorophenyl)sulfonyl-propylamino]acetate
CID 61008684
ethyl 2-(4-chloro-N-(2,5-dichlorophenyl)sulfonyl-3-methylanilino)acetate
CID 50895540
ethyl 2-[(2-chloro-5-methylsulfonylphenyl)sulfonyl-propylamino]acetate
CID 47059378
N-[2-(2,4-dichlorophenyl)ethyl]-N-[(2-fluorophenyl)methyl]hexanamide
CID 42709412

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate?
The IUPAC name of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate (CID 4179075) is ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate.
What is the SMILES notation for ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate?
The canonical SMILES for ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate is CCOC(=O)CCCCN(Cc1ccccc1F)S(=O)(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate?
The InChIKey is LNYYKLZLGFGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FNO4S/c1-2-28-20(25)9-5-6-12-24(14-15-7-3-4-8-18(15)23)29(26,27)19-13-16(21)10-11-17(19)22/h3-4,7-8,10-11,13H,2,5-6,9,12,14H2,1H3.
What are the key properties of ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-fluorophenyl)methyl]amino]pentanoate?
ethyl 5-[(2,5-dichlorophenyl)sulfonyl-[(2-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-[(2-fluorophenyl)methyl]amino]pentanoate is sourced from PubChem (CID 4179075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).