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

C21H24ClFN4O2S2 — CID 66801140

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN4O2S2/c22-18-15-16(7-8-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2
InChIKeyOQWYJSDRCMFVSW-UHFFFAOYSA-N
MW483.03 g/mol
LogP3.97
Rot. Bonds8

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide (PubChem CID 66801140) has the molecular formula C21H24ClFN4O2S2 and a molecular weight of 483.03 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
PubChem CID66801140
Molecular FormulaC21H24ClFN4O2S2
Molecular Weight483.03 g/mol
Exact Mass482.10
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C21H24ClFN4O2S2/c22-18-15-16(7-8-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2
InChIKeyOQWYJSDRCMFVSW-UHFFFAOYSA-N
XLogP3.97
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.03
LogP ≤ 53.97
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]-4-methylbenzenesulfonamide
CID 72699690
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-[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-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propyl]-3-chloro-4-fluorobenzenesulfonamide
CID 66801160
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-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide (CID 66801140) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide is O=S(=O)(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
The InChIKey is OQWYJSDRCMFVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2S2/c22-18-15-16(7-8-19(18)23)31(28,29)24-9-3-4-10-26-11-13-27(14-12-26)21-17-5-1-2-6-20(17)30-25-21/h1-2,5-8,15,24H,3-4,9-14H2.
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-chloro-4-fluorobenzenesulfonamide has a molecular weight of 483.03 g/mol, XLogP of 3.97, 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-chloro-4-fluorobenzenesulfonamide is sourced from PubChem (CID 66801140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).