4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

C13H20ClN3O2S — CID 43443247

IUPAC4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3O2S/c14-12-2-4-13(5-3-12)20(18,19)16-6-1-9-17-10-7-15-8-11-17/h2-5,15-16H,1,6-11H2
InChIKeyTYPYCFMYZAFWFN-UHFFFAOYSA-N
MW317.84 g/mol
LogP0.91
Rot. Bonds6

About 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide

4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (PubChem CID 43443247) has the molecular formula C13H20ClN3O2S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
PubChem CID43443247
Molecular FormulaC13H20ClN3O2S
Molecular Weight317.84 g/mol
Exact Mass317.10
IUPAC Name4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
SMILESO=S(=O)(NCCCN1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C13H20ClN3O2S/c14-12-2-4-13(5-3-12)20(18,19)16-6-1-9-17-10-7-15-8-11-17/h2-5,15-16H,1,6-11H2
InChIKeyTYPYCFMYZAFWFN-UHFFFAOYSA-N
XLogP0.91
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607064
4-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994818
3-fluoro-4-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 43607069
3,5-dichloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 43599808
4-chloro-2-methyl-N-(3-piperazin-1-ylpropyl)benzenesulfonamide;dihydrochloride
CID 119994425
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide
CID 120706378
3-chloro-4-methyl-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 119966394
N-(3-piperazin-1-ylpropyl)-5,6,7,8-tetrahydronaphthalene-2-sulfonamide;dihydrochloride
CID 119994834
3-fluoro-N-(3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzenesulfonamide;dihydrochloride
CID 120706377
N-(3-piperazin-1-ylpropyl)pyridine-3-sulfonamide;dihydrochloride
CID 119994569
3-bromo-4-chloro-N-(2-piperazin-1-ylethyl)benzenesulfonamide
CID 106606518

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide (CID 43443247) is 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is O=S(=O)(NCCCN1CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
The InChIKey is TYPYCFMYZAFWFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2S/c14-12-2-4-13(5-3-12)20(18,19)16-6-1-9-17-10-7-15-8-11-17/h2-5,15-16H,1,6-11H2.
What are the key properties of 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide?
4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide has a molecular weight of 317.84 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide is sourced from PubChem (CID 43443247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).