(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

C16H13Cl2N3O4S2 — CID 2421040

IUPAC(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2N3O4S2/c1-9(16(22)25-8-10-11(17)4-2-5-12(10)18)21-27(23,24)14-7-3-6-13-15(14)20-26-19-13/h2-7,9,21H,8H2,1H3/t9-/m1/s1
InChIKeyUQEAGWFOMRQUSB-SECBINFHSA-N
MW446.34 g/mol
LogP3.41
Rot. Bonds6

About (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate

(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (PubChem CID 2421040) has the molecular formula C16H13Cl2N3O4S2 and a molecular weight of 446.34 g/mol. Its IUPAC name is (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.

Molecular Properties

Compound Name(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
PubChem CID2421040
Molecular FormulaC16H13Cl2N3O4S2
Molecular Weight446.34 g/mol
Exact Mass444.97
IUPAC Name(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
SMILESC[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1c(Cl)cccc1Cl
InChIInChI=1S/C16H13Cl2N3O4S2/c1-9(16(22)25-8-10-11(17)4-2-5-12(10)18)21-27(23,24)14-7-3-6-13-15(14)20-26-19-13/h2-7,9,21H,8H2,1H3/t9-/m1/s1
InChIKeyUQEAGWFOMRQUSB-SECBINFHSA-N
XLogP3.41
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.34
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
(3-chlorophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 25039475
(2-phenyl-1,3-thiazol-4-yl)methyl (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2090290
N-[(2R)-1-hydroxypropan-2-yl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 79027696
(2S,3S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylpentanoate
CID 6924494
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 4269336
[2-(2-ethoxyanilino)-2-oxoethyl] (2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2110393
(4-cyanophenyl)methyl 2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-methylbutanoate
CID 25046089
N-(1-thiophen-2-ylpropan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71897176
N-(2-aminopropyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 63732959
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate
CID 46514661
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The IUPAC name of (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate (CID 2421040) is (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate.
What is the SMILES notation for (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The canonical SMILES for (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is C[C@@H](NS(=O)(=O)c1cccc2nsnc12)C(=O)OCc1c(Cl)cccc1Cl.
What is the InChIKey of (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
The InChIKey is UQEAGWFOMRQUSB-SECBINFHSA-N. The full InChI is InChI=1S/C16H13Cl2N3O4S2/c1-9(16(22)25-8-10-11(17)4-2-5-12(10)18)21-27(23,24)14-7-3-6-13-15(14)20-26-19-13/h2-7,9,21H,8H2,1H3/t9-/m1/s1.
What are the key properties of (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate?
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate has a molecular weight of 446.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate is sourced from PubChem (CID 2421040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).