ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate

C19H19ClN2O5S2 — CID 100737251

IUPACethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)ccc21
InChIInChI=1S/C19H19ClN2O5S2/c1-3-9-22-16-8-6-13(11-17(16)28-19(22)24)29(25,26)21-12-5-7-15(20)14(10-12)18(23)27-4-2/h5-8,10-11,21H,3-4,9H2,1-2H3
InChIKeyWDWQHWIJBMNNRK-UHFFFAOYSA-N
MW454.96 g/mol
LogP4.10
Rot. Bonds7

About ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate

ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate (PubChem CID 100737251) has the molecular formula C19H19ClN2O5S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
PubChem CID100737251
Molecular FormulaC19H19ClN2O5S2
Molecular Weight454.96 g/mol
Exact Mass454.04
IUPAC Nameethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
SMILESCCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)ccc21
InChIInChI=1S/C19H19ClN2O5S2/c1-3-9-22-16-8-6-13(11-17(16)28-19(22)24)29(25,26)21-12-5-7-15(20)14(10-12)18(23)27-4-2/h5-8,10-11,21H,3-4,9H2,1-2H3
InChIKeyWDWQHWIJBMNNRK-UHFFFAOYSA-N
XLogP4.10
TPSA94.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.96
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate with MolForge

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Related Compounds

N-(4-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075154
ethyl 4-methyl-3-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate
CID 100736746
methyl 2-chloro-5-[[3-[(2-chlorophenyl)methyl]-2-oxo-1,3-benzothiazol-6-yl]sulfonylamino]benzoate
CID 100755235
4-fluoro-3-methyl-N-(2-oxo-3-propyl-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 50800155
N-[4-(diethylsulfamoyl)phenyl]-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736426
N-(4-chloro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100735297
N-(5-methyl-2-pyridinyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075107
N-(3-chloro-4-methylphenyl)-3-(3-morpholin-4-yl-3-oxopropyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 53081110
N-(2-ethyl-6-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 100736009
N-(3-chlorophenyl)-3-ethyl-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 100722674
N-(4-fluoro-2-methylphenyl)-2-oxo-3-propyl-1,3-benzothiazole-6-sulfonamide
CID 53075152
N-(3-ethyl-2-oxo-1,3-benzothiazol-6-yl)-3,4-dimethylbenzenesulfonamide
CID 50744059

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The IUPAC name of ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate (CID 100737251) is ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate.
What is the SMILES notation for ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The canonical SMILES for ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate is CCCn1c(=O)sc2cc(S(=O)(=O)Nc3ccc(Cl)c(C(=O)OCC)c3)ccc21.
What is the InChIKey of ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
The InChIKey is WDWQHWIJBMNNRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O5S2/c1-3-9-22-16-8-6-13(11-17(16)28-19(22)24)29(25,26)21-12-5-7-15(20)14(10-12)18(23)27-4-2/h5-8,10-11,21H,3-4,9H2,1-2H3.
What are the key properties of ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate?
ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate has a molecular weight of 454.96 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-5-[(2-oxo-3-propyl-1,3-benzothiazol-6-yl)sulfonylamino]benzoate is sourced from PubChem (CID 100737251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).