(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate

C20H20ClNO6S — CID 55489449

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H20ClNO6S/c1-12-2-5-17(29(24,25)22-16-3-4-16)8-18(12)20(23)27-10-14-7-15(21)6-13-9-26-11-28-19(13)14/h2,5-8,16,22H,3-4,9-11H2,1H3
InChIKeyBJEWGNBKNIAIGM-UHFFFAOYSA-N
MW437.90 g/mol
LogP3.31
Rot. Bonds6

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate (PubChem CID 55489449) has the molecular formula C20H20ClNO6S and a molecular weight of 437.90 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
PubChem CID55489449
Molecular FormulaC20H20ClNO6S
Molecular Weight437.90 g/mol
Exact Mass437.07
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
SMILESCc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H20ClNO6S/c1-12-2-5-17(29(24,25)22-16-3-4-16)8-18(12)20(23)27-10-14-7-15(21)6-13-9-26-11-28-19(13)14/h2,5-8,16,22H,3-4,9-11H2,1H3
InChIKeyBJEWGNBKNIAIGM-UHFFFAOYSA-N
XLogP3.31
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-chlorophenyl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55490032
benzyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679142
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-benzoylbenzoate
CID 7203869
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(3-oxobenzo[f]chromen-1-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679378
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7275010
cyclohexylmethyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679136
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-bromo-2-hydroxybenzoate
CID 7786367
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxylate
CID 7175499
[2-(3-chloroanilino)-2-oxoethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46679348
N-[1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]piperidin-4-yl]-4-fluorobenzenesulfonamide
CID 37219883
[2-oxo-2-(3-phenylpropylamino)ethyl] 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 46603077

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate (CID 55489449) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate is Cc1ccc(S(=O)(=O)NC2CC2)cc1C(=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
The InChIKey is BJEWGNBKNIAIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6S/c1-12-2-5-17(29(24,25)22-16-3-4-16)8-18(12)20(23)27-10-14-7-15(21)6-13-9-26-11-28-19(13)14/h2,5-8,16,22H,3-4,9-11H2,1H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate has a molecular weight of 437.90 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate is sourced from PubChem (CID 55489449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).