(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

C20H19Cl2NO7S — CID 55476140

IUPAC(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C20H19Cl2NO7S/c21-15-4-3-13(8-18(15)31(25,26)23-9-14-2-1-5-27-14)20(24)28-10-12-6-16(22)19-17(7-12)29-11-30-19/h3-4,6-8,14,23H,1-2,5,9-11H2
InChIKeyPLXPVKPEVLFERA-UHFFFAOYSA-N
MW488.35 g/mol
LogP3.54
Rot. Bonds7

About (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate

(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (PubChem CID 55476140) has the molecular formula C20H19Cl2NO7S and a molecular weight of 488.35 g/mol. Its IUPAC name is (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
PubChem CID55476140
Molecular FormulaC20H19Cl2NO7S
Molecular Weight488.35 g/mol
Exact Mass487.03
IUPAC Name(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
SMILESO=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1
InChIInChI=1S/C20H19Cl2NO7S/c21-15-4-3-13(8-18(15)31(25,26)23-9-14-2-1-5-27-14)20(24)28-10-12-6-16(22)19-17(7-12)29-11-30-19/h3-4,6-8,14,23H,1-2,5,9-11H2
InChIKeyPLXPVKPEVLFERA-UHFFFAOYSA-N
XLogP3.54
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.35
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-ethylanilino)-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42979910
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
3-(4-fluorophenoxy)propyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 43022228
[1-oxo-1-(propan-2-ylamino)propan-2-yl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 55366048
oxolan-2-ylmethyl 4-chloro-3-(methylsulfamoyl)benzoate
CID 42915424
2-(1,3-dioxoisoindol-2-yl)ethyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42915582
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 46787811
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate
CID 42921258
5-amino-2-chloro-N-(oxolan-2-ylmethyl)benzenesulfonamide
CID 43100522
methyl 3-chloro-4-[[(2R)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812444
methyl 3-chloro-4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoate
CID 94812443

Frequently Asked Questions

What is the IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate (CID 55476140) is (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is O=C(OCc1cc(Cl)c2c(c1)OCO2)c1ccc(Cl)c(S(=O)(=O)NCC2CCCO2)c1.
What is the InChIKey of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
The InChIKey is PLXPVKPEVLFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2NO7S/c21-15-4-3-13(8-18(15)31(25,26)23-9-14-2-1-5-27-14)20(24)28-10-12-6-16(22)19-17(7-12)29-11-30-19/h3-4,6-8,14,23H,1-2,5,9-11H2.
What are the key properties of (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate?
(7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate has a molecular weight of 488.35 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-1,3-benzodioxol-5-yl)methyl 4-chloro-3-(oxolan-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 55476140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).