2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one

C23H28ClN3O3S — CID 155514217

IUPAC2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c24-19-9-11-20(12-10-19)26-17-15-25(16-18-26)13-5-1-2-6-14-27-23(28)21-7-3-4-8-22(21)31(27,29)30/h3-4,7-12H,1-2,5-6,13-18H2
InChIKeyPDKDFHUUMWFASM-UHFFFAOYSA-N
MW462.02 g/mol
LogP3.87
Rot. Bonds8

About 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one

2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one (PubChem CID 155514217) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one.

Molecular Properties

Compound Name2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
PubChem CID155514217
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one
SMILESO=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C23H28ClN3O3S/c24-19-9-11-20(12-10-19)26-17-15-25(16-18-26)13-5-1-2-6-14-27-23(28)21-7-3-4-8-22(21)31(27,29)30/h3-4,7-12H,1-2,5-6,13-18H2
InChIKeyPDKDFHUUMWFASM-UHFFFAOYSA-N
XLogP3.87
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The IUPAC name of 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one (CID 155514217) is 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one.
What is the SMILES notation for 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The canonical SMILES for 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one is O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
The InChIKey is PDKDFHUUMWFASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O3S/c24-19-9-11-20(12-10-19)26-17-15-25(16-18-26)13-5-1-2-6-14-27-23(28)21-7-3-4-8-22(21)31(27,29)30/h3-4,7-12H,1-2,5-6,13-18H2.
What are the key properties of 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one?
2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one has a molecular weight of 462.02 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(4-chlorophenyl)piperazin-1-yl]hexyl]-1,1-dioxo-1,2-benzothiazol-3-one is sourced from PubChem (CID 155514217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).