3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

C13H11BrClN3O4S2 — CID 4534537

IUPAC3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccc(Br)cc1)NS2(=O)=O
InChIInChI=1S/C13H11BrClN3O4S2/c14-8-3-1-7(2-4-8)13-17-10-5-9(15)11(23(16,19)20)6-12(10)24(21,22)18-13/h1-6,13,17-18H,(H2,16,19,20)
InChIKeyWHDXFKVEXXDRTH-UHFFFAOYSA-N
MW452.74 g/mol
LogP2.15
Rot. Bonds2

About 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (PubChem CID 4534537) has the molecular formula C13H11BrClN3O4S2 and a molecular weight of 452.74 g/mol. Its IUPAC name is 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
PubChem CID4534537
Molecular FormulaC13H11BrClN3O4S2
Molecular Weight452.74 g/mol
Exact Mass450.91
IUPAC Name3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
SMILESNS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccc(Br)cc1)NS2(=O)=O
InChIInChI=1S/C13H11BrClN3O4S2/c14-8-3-1-7(2-4-8)13-17-10-5-9(15)11(23(16,19)20)6-12(10)24(21,22)18-13/h1-6,13,17-18H,(H2,16,19,20)
InChIKeyWHDXFKVEXXDRTH-UHFFFAOYSA-N
XLogP2.15
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.74
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The IUPAC name of 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide (CID 4534537) is 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide.
What is the SMILES notation for 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The canonical SMILES for 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is NS(=O)(=O)c1cc2c(cc1Cl)NC(c1ccc(Br)cc1)NS2(=O)=O.
What is the InChIKey of 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
The InChIKey is WHDXFKVEXXDRTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClN3O4S2/c14-8-3-1-7(2-4-8)13-17-10-5-9(15)11(23(16,19)20)6-12(10)24(21,22)18-13/h1-6,13,17-18H,(H2,16,19,20).
What are the key properties of 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide?
3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide has a molecular weight of 452.74 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-6-chloro-1,1-dioxo-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide is sourced from PubChem (CID 4534537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).