2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C14H17N3O4S2 — CID 146134889

IUPAC2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1cccc(S(N)(=O)=O)c1)N(C)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C14H17N3O4S2/c1-9(10-4-3-5-11(6-10)23(15,20)21)17(2)7-13-16-12(8-22-13)14(18)19/h3-6,8-9H,7H2,1-2H3,(H,18,19)(H2,15,20,21)
InChIKeyDKTQMZQLKLOTGD-UHFFFAOYSA-N
MW355.44 g/mol
LogP1.68
Rot. Bonds6

About 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 146134889) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID146134889
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(c1cccc(S(N)(=O)=O)c1)N(C)Cc1nc(C(=O)O)cs1
InChIInChI=1S/C14H17N3O4S2/c1-9(10-4-3-5-11(6-10)23(15,20)21)17(2)7-13-16-12(8-22-13)14(18)19/h3-6,8-9H,7H2,1-2H3,(H,18,19)(H2,15,20,21)
InChIKeyDKTQMZQLKLOTGD-UHFFFAOYSA-N
XLogP1.68
TPSA113.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-[2-hydroxybutyl(methyl)amino]ethyl]benzenesulfonamide
CID 111544265
N-methyl-N-[(1S)-1-(3-sulfamoylphenyl)ethyl]-2-thiophen-2-ylacetamide
CID 95342586
3-[(1R)-1-[methyl-[(5-methylpyrazin-2-yl)methyl]amino]ethyl]benzenesulfonamide
CID 95306807
3-ethyl-1-methyl-1-[1-(3-sulfamoylphenyl)ethyl]urea
CID 86807582
3-[(1R)-1-[methyl-[(2-nitrophenyl)methyl]amino]ethyl]benzenesulfonamide
CID 94752505
4-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl-methylamino]ethyl]benzenesulfonamide
CID 47020602
3-[(1S)-1-[[4-(ethylamino)-2-pyridinyl]methyl-methylamino]ethyl]benzenesulfonamide
CID 97099988
N-(tert-butylcarbamoyl)-2-[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]acetamide
CID 51135786
(2E,4E)-N-methyl-N-[(1R)-1-(3-sulfamoylphenyl)ethyl]hexa-2,4-dienamide
CID 95333326
3-[1-[[2-(2,5-dimethyl-1H-pyrrol-3-yl)-2-oxoethyl]-methylamino]ethyl]benzenesulfonamide
CID 75472623
2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39160028
N,N-dimethyl-2-[1-(3-sulfamoylphenyl)ethylamino]acetamide
CID 43226387

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 146134889) is 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(c1cccc(S(N)(=O)=O)c1)N(C)Cc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DKTQMZQLKLOTGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-9(10-4-3-5-11(6-10)23(15,20)21)17(2)7-13-16-12(8-22-13)14(18)19/h3-6,8-9H,7H2,1-2H3,(H,18,19)(H2,15,20,21).
What are the key properties of 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl-[1-(3-sulfamoylphenyl)ethyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 146134889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).