3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide

C12H13BrN2O3S2 — CID 103697865

IUPAC3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ncc(C)s2)cc1Br
InChIInChI=1S/C12H13BrN2O3S2/c1-8-6-14-12(19-8)7-15-20(16,17)9-3-4-11(18-2)10(13)5-9/h3-6,15H,7H2,1-2H3
InChIKeyCMYMSHLHSBPXGN-UHFFFAOYSA-N
MW377.29 g/mol
LogP2.70
Rot. Bonds5

About 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide

3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide (PubChem CID 103697865) has the molecular formula C12H13BrN2O3S2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
PubChem CID103697865
Molecular FormulaC12H13BrN2O3S2
Molecular Weight377.29 g/mol
Exact Mass375.96
IUPAC Name3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCc2ncc(C)s2)cc1Br
InChIInChI=1S/C12H13BrN2O3S2/c1-8-6-14-12(19-8)7-15-20(16,17)9-3-4-11(18-2)10(13)5-9/h3-6,15H,7H2,1-2H3
InChIKeyCMYMSHLHSBPXGN-UHFFFAOYSA-N
XLogP2.70
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110739007
3-bromo-N-[(4,5-dimethylthiophen-2-yl)methyl]-4-methoxybenzenesulfonamide
CID 65245602
3-amino-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 104868457
4-methoxy-2,6-dimethyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 110739054
3-bromo-4-methoxy-N-[(4-sulfamoylphenyl)methyl]benzenesulfonamide
CID 4843656
3-bromo-4-methoxy-N-[(2-oxo-3H-1,3-thiazol-4-yl)methyl]benzenesulfonamide
CID 103774906
3-bromo-N-[(2,5-dimethoxyphenyl)methyl]-4-methoxybenzenesulfonamide
CID 31827596
1-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]-2-oxo-3H-indole-5-sulfonamide
CID 110739056
4-amino-3,5-dichloro-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide
CID 167814406
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
4-methoxy-3-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 86839315
3-bromo-4-methoxy-N-[(1-methylpyrazol-3-yl)methyl]benzenesulfonamide
CID 82872635

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide (CID 103697865) is 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NCc2ncc(C)s2)cc1Br.
What is the InChIKey of 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
The InChIKey is CMYMSHLHSBPXGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S2/c1-8-6-14-12(19-8)7-15-20(16,17)9-3-4-11(18-2)10(13)5-9/h3-6,15H,7H2,1-2H3.
What are the key properties of 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide?
3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide has a molecular weight of 377.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methoxy-N-[(5-methyl-1,3-thiazol-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 103697865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).