3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide

C14H9BrN2O4S — CID 155553400

IUPAC3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide
SMILESO=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O4S/c15-9-4-1-3-8(7-9)13(18)16-10-5-2-6-11-12(10)14(19)17-22(11,20)21/h1-7H,(H,16,18)(H,17,19)
InChIKeyPNOMDVOEIIHCFK-UHFFFAOYSA-N
MW381.21 g/mol
LogP2.13
Rot. Bonds2

About 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide

3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide (PubChem CID 155553400) has the molecular formula C14H9BrN2O4S and a molecular weight of 381.21 g/mol. Its IUPAC name is 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide
PubChem CID155553400
Molecular FormulaC14H9BrN2O4S
Molecular Weight381.21 g/mol
Exact Mass379.95
IUPAC Name3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide
SMILESO=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1cccc(Br)c1
InChIInChI=1S/C14H9BrN2O4S/c15-9-4-1-3-8(7-9)13(18)16-10-5-2-6-11-12(10)14(19)17-22(11,20)21/h1-7H,(H,16,18)(H,17,19)
InChIKeyPNOMDVOEIIHCFK-UHFFFAOYSA-N
XLogP2.13
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.21
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide?
The IUPAC name of 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide (CID 155553400) is 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide?
The canonical SMILES for 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide is O=C(Nc1cccc2c1C(=O)NS2(=O)=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide?
The InChIKey is PNOMDVOEIIHCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrN2O4S/c15-9-4-1-3-8(7-9)13(18)16-10-5-2-6-11-12(10)14(19)17-22(11,20)21/h1-7H,(H,16,18)(H,17,19).
What are the key properties of 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide?
3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide has a molecular weight of 381.21 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,1,3-trioxo-1,2-benzothiazol-4-yl)benzamide is sourced from PubChem (CID 155553400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).