methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate

C14H13N3O4S3 — CID 46514661

IUPACmethyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccc2nsnc12)c1cccs1
InChIInChI=1S/C14H13N3O4S3/c1-21-13(18)8-10(11-5-3-7-22-11)17-24(19,20)12-6-2-4-9-14(12)16-23-15-9/h2-7,10,17H,8H2,1H3
InChIKeyFRDFAYKCIKKDDW-UHFFFAOYSA-N
MW383.48 g/mol
LogP2.34
Rot. Bonds6

About methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate

methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate (PubChem CID 46514661) has the molecular formula C14H13N3O4S3 and a molecular weight of 383.48 g/mol. Its IUPAC name is methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate
PubChem CID46514661
Molecular FormulaC14H13N3O4S3
Molecular Weight383.48 g/mol
Exact Mass383.01
IUPAC Namemethyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate
SMILESCOC(=O)CC(NS(=O)(=O)c1cccc2nsnc12)c1cccs1
InChIInChI=1S/C14H13N3O4S3/c1-21-13(18)8-10(11-5-3-7-22-11)17-24(19,20)12-6-2-4-9-14(12)16-23-15-9/h2-7,10,17H,8H2,1H3
InChIKeyFRDFAYKCIKKDDW-UHFFFAOYSA-N
XLogP2.34
TPSA98.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

methyl (3R)-3-[(2-phenylphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 39983352
methyl 3-(benzenesulfonamido)-3-thiophen-2-ylpropanoate
CID 60715441
N-(1-thiophen-2-ylpropan-2-yl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 71897176
(3R)-3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-(4-methoxyphenyl)propanoate
CID 7290065
methyl 3-[(4-methoxyphenyl)sulfonylamino]-3-thiophen-2-ylpropanoate
CID 46514642
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
(2,6-dichlorophenyl)methyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2421040
3-[(3-methoxy-3-oxo-1-thiophen-2-ylpropyl)sulfamoyl]propanoic acid
CID 43714462
benzyl (2R)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)propanoate
CID 2399113
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3,3-dimethylbutanoate
CID 2342094
(2S)-2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)hexanoic acid
CID 104934694

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate (CID 46514661) is methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate is COC(=O)CC(NS(=O)(=O)c1cccc2nsnc12)c1cccs1.
What is the InChIKey of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate?
The InChIKey is FRDFAYKCIKKDDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O4S3/c1-21-13(18)8-10(11-5-3-7-22-11)17-24(19,20)12-6-2-4-9-14(12)16-23-15-9/h2-7,10,17H,8H2,1H3.
What are the key properties of methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate?
methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate has a molecular weight of 383.48 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 46514661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).