4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

C20H22FN3O4S — CID 59191347

IUPAC4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2F)c(O)c1
InChIInChI=1S/C20H22FN3O4S/c1-2-15-4-6-20(18(25)12-15)28-19-7-5-16(13-17(19)21)29(26,27)23-8-3-10-24-11-9-22-14-24/h4-7,9,11-14,23,25H,2-3,8,10H2,1H3
InChIKeyVHLDHRMEOAKVKF-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.45
Rot. Bonds9

About 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide

4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (PubChem CID 59191347) has the molecular formula C20H22FN3O4S and a molecular weight of 419.48 g/mol. Its IUPAC name is 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
PubChem CID59191347
Molecular FormulaC20H22FN3O4S
Molecular Weight419.48 g/mol
Exact Mass419.13
IUPAC Name4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide
SMILESCCc1ccc(Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2F)c(O)c1
InChIInChI=1S/C20H22FN3O4S/c1-2-15-4-6-20(18(25)12-15)28-19-7-5-16(13-17(19)21)29(26,27)23-8-3-10-24-11-9-22-14-24/h4-7,9,11-14,23,25H,2-3,8,10H2,1H3
InChIKeyVHLDHRMEOAKVKF-UHFFFAOYSA-N
XLogP3.45
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-4-(4-ethyl-2-hydroxyphenoxy)-3-fluorobenzenesulfonamide
CID 59191345
4-fluoro-N-(2-imidazol-1-ylethyl)-3-methoxybenzenesulfonamide
CID 86818502
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide;4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 160552238
N-[2-ethoxy-5-(3-imidazol-1-ylpropylsulfamoyl)phenyl]acetamide
CID 6491904
N-(4-imidazol-1-ylbutyl)-3,4-dimethylbenzenesulfonamide
CID 110446607
3-amino-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 61325505
3-amino-4-hydroxy-N-(2-imidazol-1-ylethyl)benzenesulfonamide
CID 61324481
N-(6-imidazol-1-ylhexyl)-3,4-dimethylbenzenesulfonamide
CID 110446613
N-(3-imidazol-1-ylpropyl)-4-methylsulfanylbenzenesulfonamide
CID 6459195
3-chloro-N-(2-imidazol-1-ylethyl)-4-methoxybenzenesulfonamide
CID 37498541
5-(ethylamino)-N-(3-imidazol-1-ylpropyl)pyridine-3-sulfonamide
CID 94963622
4-fluoro-N-(2-imidazol-1-ylethyl)-3-(methylaminomethyl)benzenesulfonamide
CID 106018108

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide (CID 59191347) is 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is CCc1ccc(Oc2ccc(S(=O)(=O)NCCCn3ccnc3)cc2F)c(O)c1.
What is the InChIKey of 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
The InChIKey is VHLDHRMEOAKVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O4S/c1-2-15-4-6-20(18(25)12-15)28-19-7-5-16(13-17(19)21)29(26,27)23-8-3-10-24-11-9-22-14-24/h4-7,9,11-14,23,25H,2-3,8,10H2,1H3.
What are the key properties of 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide?
4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide has a molecular weight of 419.48 g/mol, XLogP of 3.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethyl-2-hydroxyphenoxy)-3-fluoro-N-(3-imidazol-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 59191347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).