N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide

C14H16N4O2S2 — CID 71910381

IUPACN-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCC(Cc1nc2ccccc2s1)NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C14H16N4O2S2/c1-10(17-22(19,20)14-8-18(2)9-15-14)7-13-16-11-5-3-4-6-12(11)21-13/h3-6,8-10,17H,7H2,1-2H3
InChIKeyWFXGZUWUFBORPS-UHFFFAOYSA-N
MW336.44 g/mol
LogP1.94
Rot. Bonds5

About N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide

N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 71910381) has the molecular formula C14H16N4O2S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide
PubChem CID71910381
Molecular FormulaC14H16N4O2S2
Molecular Weight336.44 g/mol
Exact Mass336.07
IUPAC NameN-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide
SMILESCC(Cc1nc2ccccc2s1)NS(=O)(=O)c1cn(C)cn1
InChIInChI=1S/C14H16N4O2S2/c1-10(17-22(19,20)14-8-18(2)9-15-14)7-13-16-11-5-3-4-6-12(11)21-13/h3-6,8-10,17H,7H2,1-2H3
InChIKeyWFXGZUWUFBORPS-UHFFFAOYSA-N
XLogP1.94
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-1-methylimidazole-4-sulfonamide
CID 79256266
1-(1,3-benzothiazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520110
1-methyl-N-[1-phenyl-2-(triazol-2-yl)ethyl]imidazole-4-sulfonamide
CID 121176568
N-(1,3-benzothiazol-2-ylmethyl)-1-methylsulfonylpropan-2-amine
CID 64629909
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-2-methyl-3-(methylamino)propanamide;dihydrochloride
CID 119900503
1-(1,3-benzothiazol-2-yl)-3-methylbutan-2-ol
CID 11806254
(1R)-N'-[(2R)-1-(1,3-benzothiazol-2-yl)propan-2-yl]-N,N-dimethyl-1-(1-methylpyrazol-4-yl)ethane-1,2-diamine
CID 97232267
N-(1,3-benzothiazol-2-ylmethyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 65192059
2-(1,3-benzothiazol-2-yl)-1-(1,3-dimethylpyrazol-4-yl)-N-methylethanamine
CID 102804188
5-[1-(1,3-benzothiazol-2-yl)propan-2-ylcarbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 138028421
2-(2-phenylbutyl)-1,3-benzothiazole
CID 56999152
N-(1,3-benzothiazol-2-ylmethyl)methanesulfonamide
CID 60681450

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide (CID 71910381) is N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide is CC(Cc1nc2ccccc2s1)NS(=O)(=O)c1cn(C)cn1.
What is the InChIKey of N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide?
The InChIKey is WFXGZUWUFBORPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O2S2/c1-10(17-22(19,20)14-8-18(2)9-15-14)7-13-16-11-5-3-4-6-12(11)21-13/h3-6,8-10,17H,7H2,1-2H3.
What are the key properties of N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide?
N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 336.44 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzothiazol-2-yl)propan-2-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 71910381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).