3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C21H23ClFNO6S — CID 43022228

IUPAC3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCCCOc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H23ClFNO6S/c22-19-9-4-15(13-20(19)31(26,27)24-14-18-3-1-10-29-18)21(25)30-12-2-11-28-17-7-5-16(23)6-8-17/h4-9,13,18,24H,1-3,10-12,14H2
InChIKeyHFFUKDOLHAYBJT-UHFFFAOYSA-N
MW471.93 g/mol
LogP3.56
Rot. Bonds10

About 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 43022228) has the molecular formula C21H23ClFNO6S and a molecular weight of 471.93 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID43022228
Molecular FormulaC21H23ClFNO6S
Molecular Weight471.93 g/mol
Exact Mass471.09
IUPAC Name3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCCCOc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C21H23ClFNO6S/c22-19-9-4-15(13-20(19)31(26,27)24-14-18-3-1-10-29-18)21(25)30-12-2-11-28-17-7-5-16(23)6-8-17/h4-9,13,18,24H,1-3,10-12,14H2
InChIKeyHFFUKDOLHAYBJT-UHFFFAOYSA-N
XLogP3.56
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.93
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42915582
4-chloro-3-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 2095487
[(3S)-2-oxooxolan-3-yl] 4-chloro-3-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 8645553
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42990518
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443
2-(4-fluorophenoxy)ethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 9331974
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
[2-(6-methylheptan-2-ylamino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46607854
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
N-(4-butoxyphenyl)-2,4-dichloro-5-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzamide
CID 42582851

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 43022228) is 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCCCOc1ccc(F)cc1)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is HFFUKDOLHAYBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO6S/c22-19-9-4-15(13-20(19)31(26,27)24-14-18-3-1-10-29-18)21(25)30-12-2-11-28-17-7-5-16(23)6-8-17/h4-9,13,18,24H,1-3,10-12,14H2.
What are the key properties of 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 471.93 g/mol, XLogP of 3.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 43022228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).