N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

C13H19N3O2S2 — CID 107806374

IUPACN-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C13H19N3O2S2/c1-10(2)14-6-3-7-20(17,18)16-11-4-5-12-13(8-11)19-9-15-12/h4-5,8-10,14,16H,3,6-7H2,1-2H3
InChIKeyVQSGSURFHSSUOK-UHFFFAOYSA-N
MW313.45 g/mol
LogP2.43
Rot. Bonds7

About N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide

N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (PubChem CID 107806374) has the molecular formula C13H19N3O2S2 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
PubChem CID107806374
Molecular FormulaC13H19N3O2S2
Molecular Weight313.45 g/mol
Exact Mass313.09
IUPAC NameN-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
SMILESCC(C)NCCCS(=O)(=O)Nc1ccc2ncsc2c1
InChIInChI=1S/C13H19N3O2S2/c1-10(2)14-6-3-7-20(17,18)16-11-4-5-12-13(8-11)19-9-15-12/h4-5,8-10,14,16H,3,6-7H2,1-2H3
InChIKeyVQSGSURFHSSUOK-UHFFFAOYSA-N
XLogP2.43
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 52.43
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

N-(1,3-benzothiazol-6-yl)-1-(methylamino)propane-2-sulfonamide
CID 114142525
N-(4-fluorophenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 54973645
N-(4-bromo-3,5-dimethylphenyl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 107575659
N-(1-ethylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 103936349
N-(1-methylsulfonylpropan-2-yl)-1,3-benzothiazol-6-amine
CID 113354920
N-(1,2-oxazol-4-yl)-3-(propan-2-ylamino)propane-1-sulfonamide
CID 62913608
N-(1,3-benzothiazol-6-yl)-2-(methylamino)pyridine-4-sulfonamide
CID 107801209
N-(3-bromo-4-iodophenyl)-2-(propan-2-ylamino)ethanesulfonamide
CID 114262255
N-[4-(1,3-benzothiazol-6-ylsulfamoyl)phenyl]acetamide
CID 74225339
N-(1,3-benzothiazol-6-yl)-1-piperidin-2-ylmethanesulfonamide
CID 107806362
4-(propan-2-ylamino)-N-(1,3-thiazol-2-yl)butane-1-sulfonamide
CID 106031673
N-(3,3-dimethylbutyl)-1,3-benzothiazol-6-amine
CID 107803721

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The IUPAC name of N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide (CID 107806374) is N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is CC(C)NCCCS(=O)(=O)Nc1ccc2ncsc2c1.
What is the InChIKey of N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
The InChIKey is VQSGSURFHSSUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S2/c1-10(2)14-6-3-7-20(17,18)16-11-4-5-12-13(8-11)19-9-15-12/h4-5,8-10,14,16H,3,6-7H2,1-2H3.
What are the key properties of N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide?
N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide has a molecular weight of 313.45 g/mol, XLogP of 2.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-6-yl)-3-(propan-2-ylamino)propane-1-sulfonamide is sourced from PubChem (CID 107806374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).