[6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid

C21H26BrN3O4S — CID 69250707

IUPAC[6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid
SMILESCC(C)(C)C(CCCN1c2cc(Br)ccc2N(c2ccccc2)S1(=O)=O)NC(=O)O
InChIInChI=1S/C21H26BrN3O4S/c1-21(2,3)19(23-20(26)27)10-7-13-24-18-14-15(22)11-12-17(18)25(30(24,28)29)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,23H,7,10,13H2,1-3H3,(H,26,27)
InChIKeyQQKMJMKJUFOAMG-UHFFFAOYSA-N
MW496.43 g/mol
LogP5.11
Rot. Bonds6

About [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid

[6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid (PubChem CID 69250707) has the molecular formula C21H26BrN3O4S and a molecular weight of 496.43 g/mol. Its IUPAC name is [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid.

Molecular Properties

Compound Name[6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid
PubChem CID69250707
Molecular FormulaC21H26BrN3O4S
Molecular Weight496.43 g/mol
Exact Mass495.08
IUPAC Name[6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid
SMILESCC(C)(C)C(CCCN1c2cc(Br)ccc2N(c2ccccc2)S1(=O)=O)NC(=O)O
InChIInChI=1S/C21H26BrN3O4S/c1-21(2,3)19(23-20(26)27)10-7-13-24-18-14-15(22)11-12-17(18)25(30(24,28)29)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,23H,7,10,13H2,1-3H3,(H,26,27)
InChIKeyQQKMJMKJUFOAMG-UHFFFAOYSA-N
XLogP5.11
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid?
The IUPAC name of [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid (CID 69250707) is [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid.
What is the SMILES notation for [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid?
The canonical SMILES for [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid is CC(C)(C)C(CCCN1c2cc(Br)ccc2N(c2ccccc2)S1(=O)=O)NC(=O)O.
What is the InChIKey of [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid?
The InChIKey is QQKMJMKJUFOAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O4S/c1-21(2,3)19(23-20(26)27)10-7-13-24-18-14-15(22)11-12-17(18)25(30(24,28)29)16-8-5-4-6-9-16/h4-6,8-9,11-12,14,19,23H,7,10,13H2,1-3H3,(H,26,27).
What are the key properties of [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid?
[6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid has a molecular weight of 496.43 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(5-bromo-2,2-dioxo-1-phenyl-2λ6,1,3-benzothiadiazol-3-yl)-2,2-dimethylhexan-3-yl]carbamic acid is sourced from PubChem (CID 69250707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).