N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide

C21H23F3N4O3S2 — CID 66801335

IUPACN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S2/c22-21(23,24)31-16-6-8-17(9-7-16)33(29,30)25-10-3-11-27-12-14-28(15-13-27)20-18-4-1-2-5-19(18)32-26-20/h1-2,4-9,25H,3,10-15H2
InChIKeyCBJLKVBQMMAZQJ-UHFFFAOYSA-N
MW500.57 g/mol
LogP3.69
Rot. Bonds8

About N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 66801335) has the molecular formula C21H23F3N4O3S2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID66801335
Molecular FormulaC21H23F3N4O3S2
Molecular Weight500.57 g/mol
Exact Mass500.12
IUPAC NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O3S2/c22-21(23,24)31-16-6-8-17(9-7-16)33(29,30)25-10-3-11-27-12-14-28(15-13-27)20-18-4-1-2-5-19(18)32-26-20/h1-2,4-9,25H,3,10-15H2
InChIKeyCBJLKVBQMMAZQJ-UHFFFAOYSA-N
XLogP3.69
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.57
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 66801335) is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is CBJLKVBQMMAZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3S2/c22-21(23,24)31-16-6-8-17(9-7-16)33(29,30)25-10-3-11-27-12-14-28(15-13-27)20-18-4-1-2-5-19(18)32-26-20/h1-2,4-9,25H,3,10-15H2.
What are the key properties of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 500.57 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 66801335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).