2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide

C12H14BrN3O3S — CID 106424019

IUPAC2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCc2ccno2)c1
InChIInChI=1S/C12H14BrN3O3S/c1-14-7-9-2-3-11(13)12(6-9)20(17,18)16-8-10-4-5-15-19-10/h2-6,14,16H,7-8H2,1H3
InChIKeyVCDUXQALGLMZKR-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.63
Rot. Bonds6

About 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide

2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide (PubChem CID 106424019) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
PubChem CID106424019
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
SMILESCNCc1ccc(Br)c(S(=O)(=O)NCc2ccno2)c1
InChIInChI=1S/C12H14BrN3O3S/c1-14-7-9-2-3-11(13)12(6-9)20(17,18)16-8-10-4-5-15-19-10/h2-6,14,16H,7-8H2,1H3
InChIKeyVCDUXQALGLMZKR-UHFFFAOYSA-N
XLogP1.63
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-fluoro-4-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106424004
2-bromo-5-(methylaminomethyl)-N-(pyridazin-3-ylmethyl)benzenesulfonamide
CID 106089507
2-bromo-5-(hydroxymethyl)-3-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423616
2-bromo-5-(methylaminomethyl)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063664
2-bromo-5-(hydroxymethyl)-N-(1,2-oxazol-5-ylmethyl)furan-3-sulfonamide
CID 106423589
4-[2-(methylamino)ethyl]-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106423847
2-bromo-N-(2-ethoxyethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106019809
2-bromo-N-(1,2-oxazol-5-ylmethyl)-5-[(propan-2-ylamino)methyl]furan-3-sulfonamide
CID 106423889
2-bromo-5-(methylaminomethyl)-N-(2-methyl-3-methylsulfanylpropyl)benzenesulfonamide
CID 106064808
5-amino-2-methyl-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 106413894
N-methyl-1-(1,2-oxazol-5-yl)methanamine
CID 23006271
5-bromo-2-nitro-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide
CID 104600366

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide (CID 106424019) is 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide is CNCc1ccc(Br)c(S(=O)(=O)NCc2ccno2)c1.
What is the InChIKey of 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
The InChIKey is VCDUXQALGLMZKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-14-7-9-2-3-11(13)12(6-9)20(17,18)16-8-10-4-5-15-19-10/h2-6,14,16H,7-8H2,1H3.
What are the key properties of 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide?
2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide has a molecular weight of 360.23 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(methylaminomethyl)-N-(1,2-oxazol-5-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 106424019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).