methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate

C18H18ClNO6S — CID 35306104

IUPACmethyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18ClNO6S/c1-20(11-12-3-6-15-16(9-12)26-8-7-25-15)27(22,23)17-10-13(18(21)24-2)4-5-14(17)19/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyUAPFIRJSUHLUJB-UHFFFAOYSA-N
MW411.86 g/mol
LogP2.72
Rot. Bonds5

About methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate

methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate (PubChem CID 35306104) has the molecular formula C18H18ClNO6S and a molecular weight of 411.86 g/mol. Its IUPAC name is methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
PubChem CID35306104
Molecular FormulaC18H18ClNO6S
Molecular Weight411.86 g/mol
Exact Mass411.05
IUPAC Namemethyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C18H18ClNO6S/c1-20(11-12-3-6-15-16(9-12)26-8-7-25-15)27(22,23)17-10-13(18(21)24-2)4-5-14(17)19/h3-6,9-10H,7-8,11H2,1-2H3
InChIKeyUAPFIRJSUHLUJB-UHFFFAOYSA-N
XLogP2.72
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate with MolForge

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Related Compounds

2-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 55559463
methyl 4-[[(3,4-dichlorophenyl)methyl-methylsulfamoyl]methyl]benzoate
CID 112822994
N-(1,3-benzodioxol-5-ylmethyl)-2-chloro-N-methylbenzenesulfonamide
CID 30173939
methyl 4-[[2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]acetyl]amino]benzoate
CID 31380061
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
methyl 4-chloro-3-[[2-(2-methoxyethylamino)-2-oxoethyl]-methylsulfamoyl]benzoate
CID 30872480
dimethyl 2-[(4-bromophenyl)methyl-methylsulfamoyl]benzene-1,4-dicarboxylate
CID 55352617
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
4-[[(2,5-dichlorophenyl)sulfonyl-methylamino]methyl]-N-methylbenzamide
CID 26542014
1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192033
methyl 4-chloro-3-chlorosulfonylbenzoate
CID 18071846
methyl 3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]propanoate
CID 115232427

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate (CID 35306104) is methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)Cc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate?
The InChIKey is UAPFIRJSUHLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO6S/c1-20(11-12-3-6-15-16(9-12)26-8-7-25-15)27(22,23)17-10-13(18(21)24-2)4-5-14(17)19/h3-6,9-10H,7-8,11H2,1-2H3.
What are the key properties of methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate?
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate has a molecular weight of 411.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 35306104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).