3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide

C13H17N3O2S2 — CID 63279899

IUPAC3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2scnc2C)cc(N)c1C
InChIInChI=1S/C13H17N3O2S2/c1-8-4-11(5-12(14)9(8)2)20(17,18)16-6-13-10(3)15-7-19-13/h4-5,7,16H,6,14H2,1-3H3
InChIKeyJHKJYQWVBJEWPZ-UHFFFAOYSA-N
MW311.43 g/mol
LogP2.13
Rot. Bonds4

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

3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (PubChem CID 63279899) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
PubChem CID63279899
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2scnc2C)cc(N)c1C
InChIInChI=1S/C13H17N3O2S2/c1-8-4-11(5-12(14)9(8)2)20(17,18)16-6-13-10(3)15-7-19-13/h4-5,7,16H,6,14H2,1-3H3
InChIKeyJHKJYQWVBJEWPZ-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-4-sulfonamide
CID 63283647
4-(methylamino)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63283497
2-(methylamino)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrimidine-5-sulfonamide
CID 63283908
4-amino-2,6-difluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63280248
6-hydrazinyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]pyridine-3-sulfonamide
CID 63284073
4-[(4-methyl-1,3-thiazol-5-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 55248975
4-[1-(methylamino)ethyl]-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63283976
3-amino-5-chloro-2-fluoro-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 103051432
5-bromo-4-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]thiophene-2-sulfonamide
CID 79939163
3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63829315
5-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 63283991
N-[(4-methyl-1,3-thiazol-5-yl)methyl]propane-2-sulfonamide
CID 63373679

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide (CID 63279899) is 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCc2scnc2C)cc(N)c1C.
What is the InChIKey of 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
The InChIKey is JHKJYQWVBJEWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-8-4-11(5-12(14)9(8)2)20(17,18)16-6-13-10(3)15-7-19-13/h4-5,7,16H,6,14H2,1-3H3.
What are the key properties of 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide?
3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 63279899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).