3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide

C13H17N3O2S2 — CID 63829315

IUPAC3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2cscn2)cc(N)c1C
InChIInChI=1S/C13H17N3O2S2/c1-9-5-12(6-13(14)10(9)2)20(17,18)16-4-3-11-7-19-8-15-11/h5-8,16H,3-4,14H2,1-2H3
InChIKeyOJFDPGBXUXSEDE-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.86
Rot. Bonds5

About 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide

3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide (PubChem CID 63829315) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
PubChem CID63829315
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCc2cscn2)cc(N)c1C
InChIInChI=1S/C13H17N3O2S2/c1-9-5-12(6-13(14)10(9)2)20(17,18)16-4-3-11-7-19-8-15-11/h5-8,16H,3-4,14H2,1-2H3
InChIKeyOJFDPGBXUXSEDE-UHFFFAOYSA-N
XLogP1.86
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.86
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

4-bromo-3-methyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825079
3-amino-5-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63829852
6-amino-5-chloro-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-3-sulfonamide
CID 64600162
3-amino-4,5-dimethyl-N-[2-(1-methylimidazol-2-yl)ethyl]benzenesulfonamide
CID 61214726
2-hydrazinyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyrimidine-5-sulfonamide
CID 63823602
5-amino-2,4-difluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63830560
4-fluoro-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63824991
3-ethyl-N-[2-(1,3-thiazol-4-yl)ethyl]-[1,2]oxazolo[5,4-b]pyridine-5-sulfonamide
CID 75522790
6-hydrazinyl-N-[2-(1,3-thiazol-4-yl)ethyl]pyridine-3-sulfonamide
CID 63826100
3-amino-4,5-dimethyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]benzenesulfonamide
CID 63279899
3-bromo-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63825962
5-amino-2-ethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide
CID 63831484

Frequently Asked Questions

What is the IUPAC name of 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide?
The IUPAC name of 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide (CID 63829315) is 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide?
The canonical SMILES for 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide is Cc1cc(S(=O)(=O)NCCc2cscn2)cc(N)c1C.
What is the InChIKey of 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide?
The InChIKey is OJFDPGBXUXSEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-9-5-12(6-13(14)10(9)2)20(17,18)16-4-3-11-7-19-8-15-11/h5-8,16H,3-4,14H2,1-2H3.
What are the key properties of 3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide?
3-amino-4,5-dimethyl-N-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 1.86, 5 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-[2-(1,3-thiazol-4-yl)ethyl]benzenesulfonamide is sourced from PubChem (CID 63829315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).