N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide

C12H8BrN3O2S2 — CID 1103946

IUPACN-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cccc(Br)c1)c1cccc2nsnc12
InChIInChI=1S/C12H8BrN3O2S2/c13-8-3-1-4-9(7-8)16-20(17,18)11-6-2-5-10-12(11)15-19-14-10/h1-7,16H
InChIKeyRFSFOIANSKBRIP-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.25
Rot. Bonds3

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

N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide (PubChem CID 1103946) has the molecular formula C12H8BrN3O2S2 and a molecular weight of 370.25 g/mol. Its IUPAC name is N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
PubChem CID1103946
Molecular FormulaC12H8BrN3O2S2
Molecular Weight370.25 g/mol
Exact Mass368.92
IUPAC NameN-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide
SMILESO=S(=O)(Nc1cccc(Br)c1)c1cccc2nsnc12
InChIInChI=1S/C12H8BrN3O2S2/c13-8-3-1-4-9(7-8)16-20(17,18)11-6-2-5-10-12(11)15-19-14-10/h1-7,16H
InChIKeyRFSFOIANSKBRIP-UHFFFAOYSA-N
XLogP3.25
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The IUPAC name of N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide (CID 1103946) is N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The canonical SMILES for N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide is O=S(=O)(Nc1cccc(Br)c1)c1cccc2nsnc12.
What is the InChIKey of N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
The InChIKey is RFSFOIANSKBRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrN3O2S2/c13-8-3-1-4-9(7-8)16-20(17,18)11-6-2-5-10-12(11)15-19-14-10/h1-7,16H.
What are the key properties of N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide?
N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide has a molecular weight of 370.25 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-2,1,3-benzothiadiazole-4-sulfonamide is sourced from PubChem (CID 1103946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).