(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

C20H23ClN2O7S — CID 30166145

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C20H23ClN2O7S/c1-23(2)31(26,27)16-3-4-18(22-5-6-24)17(9-16)20(25)29-11-14-8-15(21)7-13-10-28-12-30-19(13)14/h3-4,7-9,22,24H,5-6,10-12H2,1-2H3
InChIKeyHJCPPQKOHOBXAR-UHFFFAOYSA-N
MW470.93 g/mol
LogP2.22
Rot. Bonds8

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (PubChem CID 30166145) has the molecular formula C20H23ClN2O7S and a molecular weight of 470.93 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
PubChem CID30166145
Molecular FormulaC20H23ClN2O7S
Molecular Weight470.93 g/mol
Exact Mass470.09
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1
InChIInChI=1S/C20H23ClN2O7S/c1-23(2)31(26,27)16-3-4-18(22-5-6-24)17(9-16)20(25)29-11-14-8-15(21)7-13-10-28-12-30-19(13)14/h3-4,7-9,22,24H,5-6,10-12H2,1-2H3
InChIKeyHJCPPQKOHOBXAR-UHFFFAOYSA-N
XLogP2.22
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.93
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2648922
[5-(dimethylsulfamoyl)furan-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55730450
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(cyclopropylsulfamoyl)-2-methylbenzoate
CID 55489449
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxybenzoate
CID 7484890
[5-(4-chlorophenyl)-1,3-oxazol-2-yl]methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 30166471
(4-aminoquinazolin-2-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate
CID 55453529
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-(diethylsulfamoyl)-1-methylpyrrole-2-carboxylate
CID 27938078
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-hydroxy-3-methylbenzoate
CID 7416188
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 4-ethylbenzoate
CID 7364716
(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-fluoro-4-methoxybenzoate
CID 7490898

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate (CID 30166145) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is CN(C)S(=O)(=O)c1ccc(NCCO)c(C(=O)OCc2cc(Cl)cc3c2OCOC3)c1.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
The InChIKey is HJCPPQKOHOBXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O7S/c1-23(2)31(26,27)16-3-4-18(22-5-6-24)17(9-16)20(25)29-11-14-8-15(21)7-13-10-28-12-30-19(13)14/h3-4,7-9,22,24H,5-6,10-12H2,1-2H3.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate has a molecular weight of 470.93 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl 5-(dimethylsulfamoyl)-2-(2-hydroxyethylamino)benzoate is sourced from PubChem (CID 30166145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).