(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate

C20H21ClFNO6S — CID 27014535

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(F)cc3c2OCOC3)ccc1Cl
InChIInChI=1S/C20H21ClFNO6S/c1-3-23(4-2)30(25,26)18-9-13(5-6-17(18)21)20(24)28-11-15-8-16(22)7-14-10-27-12-29-19(14)15/h5-9H,3-4,10-12H2,1-2H3
InChIKeyKIVSPXVFJFLHCF-UHFFFAOYSA-N
MW457.91 g/mol
LogP3.73
Rot. Bonds7

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 27014535) has the molecular formula C20H21ClFNO6S and a molecular weight of 457.91 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID27014535
Molecular FormulaC20H21ClFNO6S
Molecular Weight457.91 g/mol
Exact Mass457.08
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(F)cc3c2OCOC3)ccc1Cl
InChIInChI=1S/C20H21ClFNO6S/c1-3-23(4-2)30(25,26)18-9-13(5-6-17(18)21)20(24)28-11-15-8-16(22)7-14-10-27-12-29-19(14)15/h5-9H,3-4,10-12H2,1-2H3
InChIKeyKIVSPXVFJFLHCF-UHFFFAOYSA-N
XLogP3.73
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.91
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 18100305
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-(acetamidomethyl)benzoate
CID 18100030
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028957
(4-bromophenyl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 3281327
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methoxybenzoate
CID 42070012
(2-chlorophenyl)methyl 3-(diethylsulfamoyl)-4-methylbenzoate
CID 2546066
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27938078
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 9477832
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 5-ethyl-4-methylthiophene-2-carboxylate
CID 18099883
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-fluoro-4-methylbenzoate
CID 9386777

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate (CID 27014535) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCc2cc(F)cc3c2OCOC3)ccc1Cl.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is KIVSPXVFJFLHCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO6S/c1-3-23(4-2)30(25,26)18-9-13(5-6-17(18)21)20(24)28-11-15-8-16(22)7-14-10-27-12-29-19(14)15/h5-9H,3-4,10-12H2,1-2H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 457.91 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 27014535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).