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

C22H25F3N4O3S2 — CID 66800934

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O3S2/c23-22(24,25)32-17-7-9-18(10-8-17)34(30,31)26-11-3-4-12-28-13-15-29(16-14-28)21-19-5-1-2-6-20(19)33-27-21/h1-2,5-10,26H,3-4,11-16H2
InChIKeyPXFNUVRXAKDHRD-UHFFFAOYSA-N
MW514.60 g/mol
LogP4.08
Rot. Bonds9

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 66800934) has the molecular formula C22H25F3N4O3S2 and a molecular weight of 514.60 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID66800934
Molecular FormulaC22H25F3N4O3S2
Molecular Weight514.60 g/mol
Exact Mass514.13
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O3S2/c23-22(24,25)32-17-7-9-18(10-8-17)34(30,31)26-11-3-4-12-28-13-15-29(16-14-28)21-19-5-1-2-6-20(19)33-27-21/h1-2,5-10,26H,3-4,11-16H2
InChIKeyPXFNUVRXAKDHRD-UHFFFAOYSA-N
XLogP4.08
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.60
LogP ≤ 54.08
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-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide (CID 66800934) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is PXFNUVRXAKDHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3S2/c23-22(24,25)32-17-7-9-18(10-8-17)34(30,31)26-11-3-4-12-28-13-15-29(16-14-28)21-19-5-1-2-6-20(19)33-27-21/h1-2,5-10,26H,3-4,11-16H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 514.60 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 66800934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).