[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate

C16H14ClN3O5S3 — CID 4842022

IUPAC[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1cccc2nsnc12)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H14ClN3O5S3/c17-14-7-6-12(26-14)11(21)9-25-15(22)5-2-8-18-28(23,24)13-4-1-3-10-16(13)20-27-19-10/h1,3-4,6-7,18H,2,5,8-9H2
InChIKeyQOUWGFCYRNAYLR-UHFFFAOYSA-N
MW459.96 g/mol
LogP2.89
Rot. Bonds9

About [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate (PubChem CID 4842022) has the molecular formula C16H14ClN3O5S3 and a molecular weight of 459.96 g/mol. Its IUPAC name is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate.

Molecular Properties

Compound Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate
PubChem CID4842022
Molecular FormulaC16H14ClN3O5S3
Molecular Weight459.96 g/mol
Exact Mass458.98
IUPAC Name[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate
SMILESO=C(CCCNS(=O)(=O)c1cccc2nsnc12)OCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C16H14ClN3O5S3/c17-14-7-6-12(26-14)11(21)9-25-15(22)5-2-8-18-28(23,24)13-4-1-3-10-16(13)20-27-19-10/h1,3-4,6-7,18H,2,5,8-9H2
InChIKeyQOUWGFCYRNAYLR-UHFFFAOYSA-N
XLogP2.89
TPSA115.32 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 41035928
N-butyl-2,1,3-benzothiadiazole-4-sulfonamide
CID 3377484
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N'-hydroxypropanimidamide
CID 76953208
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)hexanoate
CID 2404708
N-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 22207634
N-[2-(methylamino)ethyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 62657997
N-(3-chlorobutyl)-2,1,3-benzothiadiazole-4-sulfonamide
CID 65033045
N-[2-(2,1,3-benzothiadiazol-4-ylsulfonylamino)ethyl]pyridine-2-carboxamide
CID 42534829
N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 4053515
N-[(3R)-3-(3-chlorophenyl)-3-hydroxypropyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 100697740
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(2,3-dimethylphenyl)propanamide
CID 15987767
3-(2,1,3-benzothiadiazol-4-ylsulfonylamino)-N-(3-methylphenyl)propanamide
CID 3235802

Frequently Asked Questions

What is the IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate?
The IUPAC name of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate (CID 4842022) is [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate.
What is the SMILES notation for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate?
The canonical SMILES for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate is O=C(CCCNS(=O)(=O)c1cccc2nsnc12)OCC(=O)c1ccc(Cl)s1.
What is the InChIKey of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate?
The InChIKey is QOUWGFCYRNAYLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S3/c17-14-7-6-12(26-14)11(21)9-25-15(22)5-2-8-18-28(23,24)13-4-1-3-10-16(13)20-27-19-10/h1,3-4,6-7,18H,2,5,8-9H2.
What are the key properties of [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate?
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate has a molecular weight of 459.96 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chlorothiophen-2-yl)-2-oxoethyl] 4-(2,1,3-benzothiadiazol-4-ylsulfonylamino)butanoate is sourced from PubChem (CID 4842022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).