(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

C18H17ClFNO6S — CID 27028957

IUPAC(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1cc(F)cc2c1OCOC2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNO6S/c1-21(28(23,24)16-4-2-14(19)3-5-16)8-17(22)26-10-13-7-15(20)6-12-9-25-11-27-18(12)13/h2-7H,8-11H2,1H3
InChIKeyUARZAHJCWQVWSU-UHFFFAOYSA-N
MW429.85 g/mol
LogP2.71
Rot. Bonds6

About (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate

(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (PubChem CID 27028957) has the molecular formula C18H17ClFNO6S and a molecular weight of 429.85 g/mol. Its IUPAC name is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.

Molecular Properties

Compound Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
PubChem CID27028957
Molecular FormulaC18H17ClFNO6S
Molecular Weight429.85 g/mol
Exact Mass429.04
IUPAC Name(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
SMILESCN(CC(=O)OCc1cc(F)cc2c1OCOC2)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H17ClFNO6S/c1-21(28(23,24)16-4-2-14(19)3-5-16)8-17(22)26-10-13-7-15(20)6-12-9-25-11-27-18(12)13/h2-7H,8-11H2,1H3
InChIKeyUARZAHJCWQVWSU-UHFFFAOYSA-N
XLogP2.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.85
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2,3-difluorophenyl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 27028903
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 4-chloro-3-(diethylsulfamoyl)benzoate
CID 27014535
(2-chloro-4-fluorophenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 42965831
(5-chloro-2-methoxyphenyl)methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 46617678
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(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 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 27014585
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxylate
CID 27264580
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
(2,6-dichlorophenyl)methyl 2-[(4-fluorophenyl)sulfonyl-methylamino]acetate
CID 7848916
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
1-[2-(6-fluoro-4H-1,3-benzodioxin-8-yl)ethyl]-3-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]urea
CID 55739098

Frequently Asked Questions

What is the IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The IUPAC name of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate (CID 27028957) is (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate.
What is the SMILES notation for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The canonical SMILES for (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is CN(CC(=O)OCc1cc(F)cc2c1OCOC2)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
The InChIKey is UARZAHJCWQVWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO6S/c1-21(28(23,24)16-4-2-14(19)3-5-16)8-17(22)26-10-13-7-15(20)6-12-9-25-11-27-18(12)13/h2-7H,8-11H2,1H3.
What are the key properties of (6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate?
(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate has a molecular weight of 429.85 g/mol, XLogP of 2.71, 6 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 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate is sourced from PubChem (CID 27028957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).