N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide

C14H19N3O3S2 — CID 23603180

IUPACN-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
SMILESCCCCNC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C14H19N3O3S2/c1-3-4-7-15-14(18)9-16-22(19,20)11-5-6-12-13(8-11)21-10(2)17-12/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyXQUYRAJXAGXIPB-UHFFFAOYSA-N
MW341.46 g/mol
LogP1.80
Rot. Bonds7

About N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide

N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide (PubChem CID 23603180) has the molecular formula C14H19N3O3S2 and a molecular weight of 341.46 g/mol. Its IUPAC name is N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
PubChem CID23603180
Molecular FormulaC14H19N3O3S2
Molecular Weight341.46 g/mol
Exact Mass341.09
IUPAC NameN-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
SMILESCCCCNC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1
InChIInChI=1S/C14H19N3O3S2/c1-3-4-7-15-14(18)9-16-22(19,20)11-5-6-12-13(8-11)21-10(2)17-12/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyXQUYRAJXAGXIPB-UHFFFAOYSA-N
XLogP1.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 23603157
N-benzyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6624557
2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]-N-(3-methylphenyl)acetamide
CID 23603181
N-(methoxymethyl)-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 58839440
2-methyl-N-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-1,3-benzothiazole-6-sulfonamide
CID 3239139
N-benzyl-N-methyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide
CID 6620438
N-butyl-2-[(4-tert-butylphenyl)sulfonylamino]acetamide
CID 112990709
N-butyl-2-[[2-[(4-iodophenyl)sulfonylamino]acetyl]amino]acetamide
CID 46501725
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-methyl-1,3-benzothiazole-6-sulfonamide
CID 3235747
2-(4-bromophenyl)-N-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]acetamide
CID 155967365
2-[(4-ethylphenyl)sulfonylamino]-N-pentylacetamide
CID 112995294
2-[(4-bromophenyl)sulfonylamino]-N-pentylacetamide
CID 112995289

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide?
The IUPAC name of N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide (CID 23603180) is N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide.
What is the SMILES notation for N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide?
The canonical SMILES for N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide is CCCCNC(=O)CNS(=O)(=O)c1ccc2nc(C)sc2c1.
What is the InChIKey of N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide?
The InChIKey is XQUYRAJXAGXIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S2/c1-3-4-7-15-14(18)9-16-22(19,20)11-5-6-12-13(8-11)21-10(2)17-12/h5-6,8,16H,3-4,7,9H2,1-2H3,(H,15,18).
What are the key properties of N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide?
N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide has a molecular weight of 341.46 g/mol, XLogP of 1.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-[(2-methyl-1,3-benzothiazol-6-yl)sulfonylamino]acetamide is sourced from PubChem (CID 23603180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).