1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C16H14ClNO7S — CID 9192033

IUPAC1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C16H14ClNO7S/c1-18(22-2)26(20,21)15-7-10(3-5-12(15)17)16(19)25-11-4-6-13-14(8-11)24-9-23-13/h3-8H,9H2,1-2H3
InChIKeyCUGXESFKVUXRFY-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.47
Rot. Bonds5

About 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 9192033) has the molecular formula C16H14ClNO7S and a molecular weight of 399.81 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID9192033
Molecular FormulaC16H14ClNO7S
Molecular Weight399.81 g/mol
Exact Mass399.02
IUPAC Name1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1Cl
InChIInChI=1S/C16H14ClNO7S/c1-18(22-2)26(20,21)15-7-10(3-5-12(15)17)16(19)25-11-4-6-13-14(8-11)24-9-23-13/h3-8H,9H2,1-2H3
InChIKeyCUGXESFKVUXRFY-UHFFFAOYSA-N
XLogP2.47
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
1,3-benzodioxol-5-yl 4-(diethylsulfamoyl)benzoate
CID 2669371
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
1,3-benzodioxol-5-yl 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 3280819
[(3S,5R)-5-methyl-2-oxooxolan-3-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722309
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707
methyl 4-chloro-3-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)sulfamoyl]benzoate
CID 35306104
(2-cyanophenyl)methyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631211
1,3-benzodioxol-5-yl 4-bromo-3,5-dimethoxybenzoate
CID 26688614
1,3-benzodioxol-5-yl 4-methoxy-3-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 5013104

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 9192033) is 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)Oc2ccc3c(c2)OCO3)ccc1Cl.
What is the InChIKey of 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is CUGXESFKVUXRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO7S/c1-18(22-2)26(20,21)15-7-10(3-5-12(15)17)16(19)25-11-4-6-13-14(8-11)24-9-23-13/h3-8H,9H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 399.81 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 9192033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).