N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide

C11H15N3O2S2 — CID 113232085

IUPACN-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1snc2ccccc12
InChIInChI=1S/C11H15N3O2S2/c1-18(15,16)13-8-4-7-12-11-9-5-2-3-6-10(9)14-17-11/h2-3,5-6,12-13H,4,7-8H2,1H3
InChIKeyTVIRTZMPUOJYTG-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.65
Rot. Bonds6

About N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide

N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide (PubChem CID 113232085) has the molecular formula C11H15N3O2S2 and a molecular weight of 285.39 g/mol. Its IUPAC name is N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
PubChem CID113232085
Molecular FormulaC11H15N3O2S2
Molecular Weight285.39 g/mol
Exact Mass285.06
IUPAC NameN-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNc1snc2ccccc12
InChIInChI=1S/C11H15N3O2S2/c1-18(15,16)13-8-4-7-12-11-9-5-2-3-6-10(9)14-17-11/h2-3,5-6,12-13H,4,7-8H2,1H3
InChIKeyTVIRTZMPUOJYTG-UHFFFAOYSA-N
XLogP1.65
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.65
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide?
The IUPAC name of N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide (CID 113232085) is N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide.
What is the SMILES notation for N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide?
The canonical SMILES for N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide is CS(=O)(=O)NCCCNc1snc2ccccc12.
What is the InChIKey of N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide?
The InChIKey is TVIRTZMPUOJYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2S2/c1-18(15,16)13-8-4-7-12-11-9-5-2-3-6-10(9)14-17-11/h2-3,5-6,12-13H,4,7-8H2,1H3.
What are the key properties of N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide?
N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide has a molecular weight of 285.39 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,1-benzothiazol-3-ylamino)propyl]methanesulfonamide is sourced from PubChem (CID 113232085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).