N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H8ClN3O3S2 — CID 43343966

IUPACN-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1O)c1cccc2nsnc12
InChIInChI=1S/C12H8ClN3O3S2/c13-7-4-5-10(17)9(6-7)16-21(18,19)11-3-1-2-8-12(11)15-20-14-8/h1-6,16-17H
InChIKeyGELBEGCDGAHGCU-UHFFFAOYSA-N
MW341.80 g/mol
LogP2.85
Rot. Bonds3

About N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide

N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 43343966) has the molecular formula C12H8ClN3O3S2 and a molecular weight of 341.80 g/mol. Its IUPAC name is N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID43343966
Molecular FormulaC12H8ClN3O3S2
Molecular Weight341.80 g/mol
Exact Mass340.97
IUPAC NameN-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cc(Cl)ccc1O)c1cccc2nsnc12
InChIInChI=1S/C12H8ClN3O3S2/c13-7-4-5-10(17)9(6-7)16-21(18,19)11-3-1-2-8-12(11)15-20-14-8/h1-6,16-17H
InChIKeyGELBEGCDGAHGCU-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': 'diazox_sulfon_A(36)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 43343966) is N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1cc(Cl)ccc1O)c1cccc2nsnc12.
What is the InChIKey of N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is GELBEGCDGAHGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O3S2/c13-7-4-5-10(17)9(6-7)16-21(18,19)11-3-1-2-8-12(11)15-20-14-8/h1-6,16-17H.
What are the key properties of N-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(5-chloro-2-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-(5-chloro-2-hydroxyphenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 43343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).