N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide

C16H13N3O3S4 — CID 119101172

IUPACN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC(O)(c1cccs1)c1cccs1)c1cccc2nsnc12
InChIInChI=1S/C16H13N3O3S4/c20-16(13-6-2-8-23-13,14-7-3-9-24-14)10-17-26(21,22)12-5-1-4-11-15(12)19-25-18-11/h1-9,17,20H,10H2
InChIKeyXWQBAAYNVWWNSO-UHFFFAOYSA-N
MW423.57 g/mol
LogP3.03
Rot. Bonds6

About N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 119101172) has the molecular formula C16H13N3O3S4 and a molecular weight of 423.57 g/mol. Its IUPAC name is N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID119101172
Molecular FormulaC16H13N3O3S4
Molecular Weight423.57 g/mol
Exact Mass422.98
IUPAC NameN-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(NCC(O)(c1cccs1)c1cccs1)c1cccc2nsnc12
InChIInChI=1S/C16H13N3O3S4/c20-16(13-6-2-8-23-13,14-7-3-9-24-14)10-17-26(21,22)12-5-1-4-11-15(12)19-25-18-11/h1-9,17,20H,10H2
InChIKeyXWQBAAYNVWWNSO-UHFFFAOYSA-N
XLogP3.03
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 119101172) is N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(NCC(O)(c1cccs1)c1cccs1)c1cccc2nsnc12.
What is the InChIKey of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is XWQBAAYNVWWNSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O3S4/c20-16(13-6-2-8-23-13,14-7-3-9-24-14)10-17-26(21,22)12-5-1-4-11-15(12)19-25-18-11/h1-9,17,20H,10H2.
What are the key properties of N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 423.57 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2,2-dithiophen-2-ylethyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 119101172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).