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

C13H17N3O2S2 — CID 60982357

IUPAC4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide
SMILESCCc1ncc(CNCc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C13H17N3O2S2/c1-2-13-16-9-11(19-13)8-15-7-10-3-5-12(6-4-10)20(14,17)18/h3-6,9,15H,2,7-8H2,1H3,(H2,14,17,18)
InChIKeyWKRATXYWKWGMPR-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.64
Rot. Bonds6

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

4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide (PubChem CID 60982357) has the molecular formula C13H17N3O2S2 and a molecular weight of 311.43 g/mol. Its IUPAC name is 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide
PubChem CID60982357
Molecular FormulaC13H17N3O2S2
Molecular Weight311.43 g/mol
Exact Mass311.08
IUPAC Name4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide
SMILESCCc1ncc(CNCc2ccc(S(N)(=O)=O)cc2)s1
InChIInChI=1S/C13H17N3O2S2/c1-2-13-16-9-11(19-13)8-15-7-10-3-5-12(6-4-10)20(14,17)18/h3-6,9,15H,2,7-8H2,1H3,(H2,14,17,18)
InChIKeyWKRATXYWKWGMPR-UHFFFAOYSA-N
XLogP1.64
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide (CID 60982357) is 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide is CCc1ncc(CNCc2ccc(S(N)(=O)=O)cc2)s1.
What is the InChIKey of 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide?
The InChIKey is WKRATXYWKWGMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S2/c1-2-13-16-9-11(19-13)8-15-7-10-3-5-12(6-4-10)20(14,17)18/h3-6,9,15H,2,7-8H2,1H3,(H2,14,17,18).
What are the key properties of 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide?
4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide has a molecular weight of 311.43 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-ethyl-1,3-thiazol-5-yl)methylamino]methyl]benzenesulfonamide is sourced from PubChem (CID 60982357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).