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

C21H25FN4O2S2 — CID 56943596

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(F)c1
InChIInChI=1S/C21H25FN4O2S2/c22-17-6-5-7-18(16-17)30(27,28)23-10-3-4-11-25-12-14-26(15-13-25)21-19-8-1-2-9-20(19)29-24-21/h1-2,5-9,16,23H,3-4,10-15H2
InChIKeyKNWNNNWPLOUVRL-UHFFFAOYSA-N
MW448.59 g/mol
LogP3.32
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide (PubChem CID 56943596) has the molecular formula C21H25FN4O2S2 and a molecular weight of 448.59 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
PubChem CID56943596
Molecular FormulaC21H25FN4O2S2
Molecular Weight448.59 g/mol
Exact Mass448.14
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(F)c1
InChIInChI=1S/C21H25FN4O2S2/c22-17-6-5-7-18(16-17)30(27,28)23-10-3-4-11-25-12-14-26(15-13-25)21-19-8-1-2-9-20(19)29-24-21/h1-2,5-9,16,23H,3-4,10-15H2
InChIKeyKNWNNNWPLOUVRL-UHFFFAOYSA-N
XLogP3.32
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.59
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 34266845
N-[6-(3,4-dihydro-1H-isoquinolin-2-yl)hexyl]-3-fluorobenzenesulfonamide
CID 21092396
4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-1-(4-fluorophenyl)butan-1-one;hydrochloride
CID 13232485
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-2-carboxamide;hydrochloride
CID 67841314
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]pyridine-4-carboxamide
CID 10620723
3-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-1,2-benzothiazole
CID 54670950
2-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluoroisoindole-1,3-dione
CID 67885587
3-fluoro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 47206339
N-[3-[4-(1,2-benzoxazol-3-yl)piperazin-1-yl]propyl]-4-fluorobenzenesulfonamide
CID 66801542
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-2-hydrazinylbenzamide;hydrate;dihydrochloride
CID 67885546
2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethanamine
CID 66801585
3-fluoro-N-[2-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]benzenesulfonamide
CID 100653397

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide (CID 56943596) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc(F)c1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide?
The InChIKey is KNWNNNWPLOUVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S2/c22-17-6-5-7-18(16-17)30(27,28)23-10-3-4-11-25-12-14-26(15-13-25)21-19-8-1-2-9-20(19)29-24-21/h1-2,5-9,16,23H,3-4,10-15H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide has a molecular weight of 448.59 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 56943596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).