2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide

C13H16BrN3O3S2 — CID 5061232

IUPAC2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nc2ccc(S(=O)(=O)N(C)C)cc2s1
InChIInChI=1S/C13H16BrN3O3S2/c1-4-9(14)12(18)16-13-15-10-6-5-8(7-11(10)21-13)22(19,20)17(2)3/h5-7,9H,4H2,1-3H3,(H,15,16,18)
InChIKeyKVLFNBWALILXAC-UHFFFAOYSA-N
MW406.33 g/mol
LogP2.66
Rot. Bonds5

About 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide

2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide (PubChem CID 5061232) has the molecular formula C13H16BrN3O3S2 and a molecular weight of 406.33 g/mol. Its IUPAC name is 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide
PubChem CID5061232
Molecular FormulaC13H16BrN3O3S2
Molecular Weight406.33 g/mol
Exact Mass404.98
IUPAC Name2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide
SMILESCCC(Br)C(=O)Nc1nc2ccc(S(=O)(=O)N(C)C)cc2s1
InChIInChI=1S/C13H16BrN3O3S2/c1-4-9(14)12(18)16-13-15-10-6-5-8(7-11(10)21-13)22(19,20)17(2)3/h5-7,9H,4H2,1-3H3,(H,15,16,18)
InChIKeyKVLFNBWALILXAC-UHFFFAOYSA-N
XLogP2.66
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.33
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]propanamide
CID 41232987
2-bromo-N-(6-bromo-1,3-benzothiazol-2-yl)butanamide
CID 17244664
4-(diethylsulfamoyl)-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 20932189
5-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]thiophene-2-carboxamide
CID 20932194
N-[6-[ethyl(methyl)sulfamoyl]-1,3-benzothiazol-2-yl]-2,2-diphenylacetamide
CID 4681786
2-bromo-N-[6-(dimethylamino)-1,3-benzothiazol-2-yl]pentanamide
CID 17244746
ethyl 2-[[(2S)-2-bromobutanoyl]amino]-1,3-benzothiazole-6-carboxylate
CID 28662348
(2S)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-phenylbutanamide
CID 1273299
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-3-(4-methylphenyl)sulfonylpropanamide
CID 41233025
2-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pentanamide
CID 3145091
4-cyano-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]benzamide
CID 27419877
N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]-4-phenylbenzamide
CID 5070509

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide?
The IUPAC name of 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide (CID 5061232) is 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide.
What is the SMILES notation for 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide?
The canonical SMILES for 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide is CCC(Br)C(=O)Nc1nc2ccc(S(=O)(=O)N(C)C)cc2s1.
What is the InChIKey of 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide?
The InChIKey is KVLFNBWALILXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O3S2/c1-4-9(14)12(18)16-13-15-10-6-5-8(7-11(10)21-13)22(19,20)17(2)3/h5-7,9H,4H2,1-3H3,(H,15,16,18).
What are the key properties of 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide?
2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide has a molecular weight of 406.33 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-(dimethylsulfamoyl)-1,3-benzothiazol-2-yl]butanamide is sourced from PubChem (CID 5061232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).