1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide

C10H11BrN2O3S2 — CID 83085276

IUPAC1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
SMILESCCOc1ccc2nc(NS(=O)(=O)CBr)sc2c1
InChIInChI=1S/C10H11BrN2O3S2/c1-2-16-7-3-4-8-9(5-7)17-10(12-8)13-18(14,15)6-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyZKDCBLCTNPJNKW-UHFFFAOYSA-N
MW351.25 g/mol
LogP2.79
Rot. Bonds5

About 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide

1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide (PubChem CID 83085276) has the molecular formula C10H11BrN2O3S2 and a molecular weight of 351.25 g/mol. Its IUPAC name is 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide.

Molecular Properties

Compound Name1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
PubChem CID83085276
Molecular FormulaC10H11BrN2O3S2
Molecular Weight351.25 g/mol
Exact Mass349.94
IUPAC Name1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide
SMILESCCOc1ccc2nc(NS(=O)(=O)CBr)sc2c1
InChIInChI=1S/C10H11BrN2O3S2/c1-2-16-7-3-4-8-9(5-7)17-10(12-8)13-18(14,15)6-11/h3-5H,2,6H2,1H3,(H,12,13)
InChIKeyZKDCBLCTNPJNKW-UHFFFAOYSA-N
XLogP2.79
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 60640590
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)butane-1-sulfonamide
CID 116814837
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methylbenzenesulfonamide
CID 57411915
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[methyl(methylsulfonyl)amino]acetamide
CID 43952248
4-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzenesulfonamide
CID 66486153
5-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)pentanamide
CID 107907240
3-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfamoyl]-4-methylbenzoic acid
CID 7573756
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484
N-cyclopropyl-6-ethoxy-1,3-benzothiazol-2-amine
CID 78908969
N-(5-bromopyrimidin-2-yl)-6-ethoxy-1,3-benzothiazol-2-amine
CID 63874590
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide?
The IUPAC name of 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide (CID 83085276) is 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide.
What is the SMILES notation for 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide?
The canonical SMILES for 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide is CCOc1ccc2nc(NS(=O)(=O)CBr)sc2c1.
What is the InChIKey of 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide?
The InChIKey is ZKDCBLCTNPJNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O3S2/c1-2-16-7-3-4-8-9(5-7)17-10(12-8)13-18(14,15)6-11/h3-5H,2,6H2,1H3,(H,12,13).
What are the key properties of 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide?
1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide has a molecular weight of 351.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)methanesulfonamide is sourced from PubChem (CID 83085276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).