methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate

C21H13ClN2O7S — CID 166338428

IUPACmethyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc3onc(Cl)c3c2)cc2c1Oc1ccccc1O2
InChIInChI=1S/C21H13ClN2O7S/c1-28-21(25)14-8-11(9-18-19(14)30-17-5-3-2-4-16(17)29-18)24-32(26,27)12-6-7-15-13(10-12)20(22)23-31-15/h2-10,24H,1H3
InChIKeyHTIDQKIDYPTIBO-UHFFFAOYSA-N
MW472.86 g/mol
LogP4.97
Rot. Bonds4

About methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate

methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate (PubChem CID 166338428) has the molecular formula C21H13ClN2O7S and a molecular weight of 472.86 g/mol. Its IUPAC name is methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
PubChem CID166338428
Molecular FormulaC21H13ClN2O7S
Molecular Weight472.86 g/mol
Exact Mass472.01
IUPAC Namemethyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc3onc(Cl)c3c2)cc2c1Oc1ccccc1O2
InChIInChI=1S/C21H13ClN2O7S/c1-28-21(25)14-8-11(9-18-19(14)30-17-5-3-2-4-16(17)29-18)24-32(26,27)12-6-7-15-13(10-12)20(22)23-31-15/h2-10,24H,1H3
InChIKeyHTIDQKIDYPTIBO-UHFFFAOYSA-N
XLogP4.97
TPSA116.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.86
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[(2,3,4,5,6-pentafluorophenyl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate
CID 167920096
3-(furan-3-ylsulfonylamino)dibenzo-p-dioxin-1-carboxylic acid
CID 167982983
methyl 2-chloro-5-(phenylsulfamoyl)benzoate
CID 99702882
methyl 3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]dibenzo-p-dioxin-1-carboxylate
CID 168539399
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 1090640
methyl 2-chloro-5-[(3-fluoro-4-methylphenyl)sulfonylamino]benzoate
CID 51121376
N-(3,4-dimethoxyphenyl)-3-(pyrrolidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132570
N-(2-chlorophenyl)-3-(piperidine-1-carbonyl)-1,2-benzoxazole-5-sulfonamide
CID 53132745
methyl 2-[(3,5-difluorophenyl)sulfamoyl]benzoate
CID 71900680
methyl 4-[(3,5-dichlorophenyl)sulfamoyl]benzoate
CID 24509913
methyl 5-[(6-chloro-3-pyridinyl)sulfamoyl]-2-methylbenzoate
CID 87814534
methyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)benzoate
CID 133250840

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
The IUPAC name of methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate (CID 166338428) is methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate.
What is the SMILES notation for methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
The canonical SMILES for methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc3onc(Cl)c3c2)cc2c1Oc1ccccc1O2.
What is the InChIKey of methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
The InChIKey is HTIDQKIDYPTIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClN2O7S/c1-28-21(25)14-8-11(9-18-19(14)30-17-5-3-2-4-16(17)29-18)24-32(26,27)12-6-7-15-13(10-12)20(22)23-31-15/h2-10,24H,1H3.
What are the key properties of methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate?
methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate has a molecular weight of 472.86 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-1,2-benzoxazol-5-yl)sulfonylamino]dibenzo-p-dioxin-1-carboxylate is sourced from PubChem (CID 166338428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).