3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide

C13H17N3O2S2 — CID 104769750

IUPAC3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide
SMILESCc1csc(CNc2cc(S(N)(=O)=O)cc(C)c2C)n1
InChIInChI=1S/C13H17N3O2S2/c1-8-4-11(20(14,17)18)5-12(10(8)3)15-6-13-16-9(2)7-19-13/h4-5,7,15H,6H2,1-3H3,(H2,14,17,18)
InChIKeyXQHRPJPQDBFOCL-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.33
Rot. Bonds4

About 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide

3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide (PubChem CID 104769750) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide
PubChem CID104769750
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide
SMILESCc1csc(CNc2cc(S(N)(=O)=O)cc(C)c2C)n1
InChIInChI=1S/C13H17N3O2S2/c1-8-4-11(20(14,17)18)5-12(10(8)3)15-6-13-16-9(2)7-19-13/h4-5,7,15H,6H2,1-3H3,(H2,14,17,18)
InChIKeyXQHRPJPQDBFOCL-UHFFFAOYSA-N
XLogP2.33
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dimethyl-5-(2-methylpropylamino)benzenesulfonamide
CID 43684700
3-[(4-hydroxyphenyl)methylamino]-4,5-dimethylbenzenesulfonamide
CID 43684675
3,4-dimethyl-5-(pyridin-2-ylmethylamino)benzenesulfonamide
CID 43684711
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-4,5-dimethylbenzenesulfonamide
CID 43684742
1-(2-methyl-5-methylsulfonylphenyl)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]urea
CID 51080320
3-[(5-hydroxy-2-pyridinyl)methylamino]-4,5-dimethylbenzenesulfonamide
CID 79782258
2,5-dichloro-4-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]aniline
CID 115755781
4,6-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrimidin-2-amine
CID 60733825
2,5-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 103145013
N,N-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide
CID 61044463
N-(2,3-dimethyl-5-sulfamoylphenyl)acetamide
CID 47109493
3-(methanesulfonamido)-4,5-dimethylbenzenesulfonamide
CID 60651633

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide?
The IUPAC name of 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide (CID 104769750) is 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide?
The canonical SMILES for 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide is Cc1csc(CNc2cc(S(N)(=O)=O)cc(C)c2C)n1.
What is the InChIKey of 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide?
The InChIKey is XQHRPJPQDBFOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-8-4-11(20(14,17)18)5-12(10(8)3)15-6-13-16-9(2)7-19-13/h4-5,7,15H,6H2,1-3H3,(H2,14,17,18).
What are the key properties of 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide?
3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-5-[(4-methyl-1,3-thiazol-2-yl)methylamino]benzenesulfonamide is sourced from PubChem (CID 104769750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).