N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H8ClN3O3S2 — CID 64787718

IUPACN-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(Cl)c1)c1cccc2nsnc12
InChIInChI=1S/C12H8ClN3O3S2/c13-8-6-7(4-5-10(8)17)16-21(18,19)11-3-1-2-9-12(11)15-20-14-9/h1-6,16-17H
InChIKeyAGIDEKUBPBZDBJ-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.85
Rot. Bonds3

About N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 64787718) has the molecular formula C12H8ClN3O3S2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID64787718
Molecular FormulaC12H8ClN3O3S2
Molecular Weight341.80 g/mol
Exact Mass340.97
IUPAC NameN-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1ccc(O)c(Cl)c1)c1cccc2nsnc12
InChIInChI=1S/C12H8ClN3O3S2/c13-8-6-7(4-5-10(8)17)16-21(18,19)11-3-1-2-9-12(11)15-20-14-9/h1-6,16-17H
InChIKeyAGIDEKUBPBZDBJ-UHFFFAOYSA-N
XLogP2.85
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 64787718) is N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1ccc(O)c(Cl)c1)c1cccc2nsnc12.
What is the InChIKey of N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is AGIDEKUBPBZDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3S2/c13-8-6-7(4-5-10(8)17)16-21(18,19)11-3-1-2-9-12(11)15-20-14-9/h1-6,16-17H.
What are the key properties of N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 341.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 64787718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).