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

C20H22ClFN4O2S2 — CID 66801160

IUPACN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O2S2/c21-17-14-15(6-7-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2
InChIKeyFOBZBVWBEVBZHU-UHFFFAOYSA-N
MW469.01 g/mol
LogP3.58
Rot. Bonds7

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

N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 66801160) has the molecular formula C20H22ClFN4O2S2 and a molecular weight of 469.01 g/mol. Its IUPAC name is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID66801160
Molecular FormulaC20H22ClFN4O2S2
Molecular Weight469.01 g/mol
Exact Mass468.09
IUPAC NameN-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H22ClFN4O2S2/c21-17-14-15(6-7-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2
InChIKeyFOBZBVWBEVBZHU-UHFFFAOYSA-N
XLogP3.58
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.01
LogP ≤ 53.58
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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-methylbenzenesulfonamide
CID 56944565
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]methanesulfonamide
CID 72699528
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]propane-1-sulfonamide
CID 134139510
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3,4-dichlorobenzenesulfonamide
CID 56943891
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloronaphthalene-2-sulfonamide
CID 56945045
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloronaphthalene-2-sulfonamide
CID 56945046
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-5-fluoro-3-methyl-1-benzothiophene-2-sulfonamide
CID 66800823
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-3-methylbenzenesulfonamide
CID 66800942
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-methylbenzenesulfonamide
CID 66801107
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 66801115
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
CID 66801140
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-6-chloro-1-benzothiophene-2-sulfonamide
CID 66801605

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide (CID 66801160) is N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide is O=S(=O)(NCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is FOBZBVWBEVBZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN4O2S2/c21-17-14-15(6-7-18(17)22)30(27,28)23-8-3-9-25-10-12-26(13-11-25)20-16-4-1-2-5-19(16)29-24-20/h1-2,4-7,14,23H,3,8-13H2.
What are the key properties of N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 469.01 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 66801160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).