2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate

C18H18N2O7S2 — CID 2456327

IUPAC2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O7S2/c1-19(2)28(23,24)14-9-7-13(8-10-14)18(22)27-12-11-20-17(21)15-5-3-4-6-16(15)29(20,25)26/h3-10H,11-12H2,1-2H3
InChIKeySQHDRGZZRGNKJQ-UHFFFAOYSA-N
MW438.48 g/mol
LogP0.94
Rot. Bonds6

About 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate (PubChem CID 2456327) has the molecular formula C18H18N2O7S2 and a molecular weight of 438.48 g/mol. Its IUPAC name is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
PubChem CID2456327
Molecular FormulaC18H18N2O7S2
Molecular Weight438.48 g/mol
Exact Mass438.06
IUPAC Name2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate
SMILESCN(C)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1
InChIInChI=1S/C18H18N2O7S2/c1-19(2)28(23,24)14-9-7-13(8-10-14)18(22)27-12-11-20-17(21)15-5-3-4-6-16(15)29(20,25)26/h3-10H,11-12H2,1-2H3
InChIKeySQHDRGZZRGNKJQ-UHFFFAOYSA-N
XLogP0.94
TPSA118.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,4-diethoxybenzoate
CID 8708061
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 39967422
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(difluoromethoxy)benzoate
CID 7985257
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 2,5-dimethylthiophene-3-carboxylate
CID 8878495
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3,3-dimethylbutanoate
CID 7950742
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-methoxynaphthalene-2-carboxylate
CID 8663627
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 5-chloro-2-hydroxybenzoate
CID 8604136
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 1H-indazole-3-carboxylate
CID 40608737
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl (3S)-3-phenylbutanoate
CID 7265821
2-(2-methylphenoxy)ethyl 4-(dimethylsulfamoyl)benzoate
CID 9271702
ethyl 3-(1,1,3-trioxo-1,2-benzothiazol-2-yl)propanoate
CID 691185
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 3-(2,6-difluorophenyl)prop-2-enoate
CID 71895566

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate?
The IUPAC name of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate (CID 2456327) is 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate?
The canonical SMILES for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate is CN(C)S(=O)(=O)c1ccc(C(=O)OCCN2C(=O)c3ccccc3S2(=O)=O)cc1.
What is the InChIKey of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate?
The InChIKey is SQHDRGZZRGNKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O7S2/c1-19(2)28(23,24)14-9-7-13(8-10-14)18(22)27-12-11-20-17(21)15-5-3-4-6-16(15)29(20,25)26/h3-10H,11-12H2,1-2H3.
What are the key properties of 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate?
2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate has a molecular weight of 438.48 g/mol, XLogP of 0.94, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethyl 4-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 2456327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).