N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide

C12H7Cl2N3O3S2 — CID 11581602

IUPACN-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide
SMILESO=S(=O)(Nc1cccc2nsnc12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H7Cl2N3O3S2/c13-7-4-6(5-8(14)12(7)18)22(19,20)17-10-3-1-2-9-11(10)16-21-15-9/h1-5,17-18H
InChIKeyMCFMXDWVGLDPEK-UHFFFAOYSA-N
MW376.25 g/mol
LogP3.50
Rot. Bonds3

About N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide

N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide (PubChem CID 11581602) has the molecular formula C12H7Cl2N3O3S2 and a molecular weight of 376.25 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide
PubChem CID11581602
Molecular FormulaC12H7Cl2N3O3S2
Molecular Weight376.25 g/mol
Exact Mass374.93
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide
SMILESO=S(=O)(Nc1cccc2nsnc12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C12H7Cl2N3O3S2/c13-7-4-6(5-8(14)12(7)18)22(19,20)17-10-3-1-2-9-11(10)16-21-15-9/h1-5,17-18H
InChIKeyMCFMXDWVGLDPEK-UHFFFAOYSA-N
XLogP3.50
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide (CID 11581602) is N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide is O=S(=O)(Nc1cccc2nsnc12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide?
The InChIKey is MCFMXDWVGLDPEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O3S2/c13-7-4-6(5-8(14)12(7)18)22(19,20)17-10-3-1-2-9-11(10)16-21-15-9/h1-5,17-18H.
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide?
N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide has a molecular weight of 376.25 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-3,5-dichloro-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 11581602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).