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

C20H23N3O3S2 — CID 78817551

IUPAC4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(CN(C)C(C)c3ccc(S(N)(=O)=O)cc3)cs2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14(15-6-10-19(11-7-15)28(21,24)25)23(2)12-17-13-27-20(22-17)16-4-8-18(26-3)9-5-16/h4-11,13-14H,12H2,1-3H3,(H2,21,24,25)
InChIKeyJUOYTBAKUPXLOD-UHFFFAOYSA-N
MW417.56 g/mol
LogP3.66
Rot. Bonds7

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

4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide (PubChem CID 78817551) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide
PubChem CID78817551
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Name4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide
SMILESCOc1ccc(-c2nc(CN(C)C(C)c3ccc(S(N)(=O)=O)cc3)cs2)cc1
InChIInChI=1S/C20H23N3O3S2/c1-14(15-6-10-19(11-7-15)28(21,24)25)23(2)12-17-13-27-20(22-17)16-4-8-18(26-3)9-5-16/h4-11,13-14H,12H2,1-3H3,(H2,21,24,25)
InChIKeyJUOYTBAKUPXLOD-UHFFFAOYSA-N
XLogP3.66
TPSA85.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide
CID 47020602
4-(4-benzyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 122140615
N-methyl-2-phenyl-N-[1-(4-sulfamoylphenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 55437304
(1S)-N-methyl-1-(4-methylsulfonylphenyl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 51728144
(1R)-N-methyl-1-(4-methylsulfonylphenyl)-N-[(2-propyl-1,3-thiazol-4-yl)methyl]ethanamine
CID 51728146
4-[(1R)-1-[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]ethyl]benzenesulfonamide
CID 51470240
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N,N-dimethylethanamine
CID 3031961
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
4-[1-[(4-bromophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615150
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenoxy)propanoate
CID 46545324
2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]ethanamine;dihydrochloride
CID 71779216
(2R)-2-[[2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 51808667

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide (CID 78817551) is 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide is COc1ccc(-c2nc(CN(C)C(C)c3ccc(S(N)(=O)=O)cc3)cs2)cc1.
What is the InChIKey of 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide?
The InChIKey is JUOYTBAKUPXLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-14(15-6-10-19(11-7-15)28(21,24)25)23(2)12-17-13-27-20(22-17)16-4-8-18(26-3)9-5-16/h4-11,13-14H,12H2,1-3H3,(H2,21,24,25).
What are the key properties of 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide?
4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide has a molecular weight of 417.56 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl-methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 78817551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).