3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

C13H16BrN3O2S2 — CID 81481714

IUPAC3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(Br)c(C)c(S(=O)(=O)NCc2cscn2)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-9-12(14)3-10(5-15-2)4-13(9)21(18,19)17-6-11-7-20-8-16-11/h3-4,7-8,15,17H,5-6H2,1-2H3
InChIKeyYRYCPSURTOOUSW-UHFFFAOYSA-N
MW390.33 g/mol
LogP2.41
Rot. Bonds6

About 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide

3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (PubChem CID 81481714) has the molecular formula C13H16BrN3O2S2 and a molecular weight of 390.33 g/mol. Its IUPAC name is 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
PubChem CID81481714
Molecular FormulaC13H16BrN3O2S2
Molecular Weight390.33 g/mol
Exact Mass388.99
IUPAC Name3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
SMILESCNCc1cc(Br)c(C)c(S(=O)(=O)NCc2cscn2)c1
InChIInChI=1S/C13H16BrN3O2S2/c1-9-12(14)3-10(5-15-2)4-13(9)21(18,19)17-6-11-7-20-8-16-11/h3-4,7-8,15,17H,5-6H2,1-2H3
InChIKeyYRYCPSURTOOUSW-UHFFFAOYSA-N
XLogP2.41
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-4-methyl-5-(1,3-thiazol-4-ylmethylsulfamoyl)benzoic acid
CID 81479869
3-bromo-2-methyl-5-(methylaminomethyl)-N-(thiophen-3-ylmethyl)benzenesulfonamide
CID 81481577
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
5-methyl-4-(1,3-thiazol-4-ylmethylsulfamoyl)thiophene-2-carboxylic acid
CID 55260464
3-bromo-5-(hydroxymethyl)-N,2-dimethyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 81480596
5-amino-2-fluoro-3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 80645779
3-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458470
5-(aminomethyl)-3-bromo-N-(1H-imidazol-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106069335
3-chloro-4-methyl-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide
CID 49458302
2-bromo-4-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825604
5-(aminomethyl)-3-bromo-N-[(3-bromothiophen-2-yl)methyl]-2-methylbenzenesulfonamide
CID 81481745
5-(aminomethyl)-3-bromo-2-methyl-N-(2H-tetrazol-5-ylmethyl)benzenesulfonamide
CID 106051610

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide (CID 81481714) is 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is CNCc1cc(Br)c(C)c(S(=O)(=O)NCc2cscn2)c1.
What is the InChIKey of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
The InChIKey is YRYCPSURTOOUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2S2/c1-9-12(14)3-10(5-15-2)4-13(9)21(18,19)17-6-11-7-20-8-16-11/h3-4,7-8,15,17H,5-6H2,1-2H3.
What are the key properties of 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide?
3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide has a molecular weight of 390.33 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-5-(methylaminomethyl)-N-(1,3-thiazol-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 81481714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).