4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide

C22H22ClN3O2S — CID 2898267

IUPAC4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide
SMILESO=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S/c23-16-7-9-17(10-8-16)29(27,28)25-21-18-5-1-3-15-4-2-6-19(20(15)18)22(21)26-13-11-24-12-14-26/h1-10,21-22,24-25H,11-14H2
InChIKeyIRCARNCHRGIKND-UHFFFAOYSA-N
MW427.96 g/mol
LogP3.47
Rot. Bonds4

About 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide

4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide (PubChem CID 2898267) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide
PubChem CID2898267
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide
SMILESO=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccc(Cl)cc1
InChIInChI=1S/C22H22ClN3O2S/c23-16-7-9-17(10-8-16)29(27,28)25-21-18-5-1-3-15-4-2-6-19(20(15)18)22(21)26-13-11-24-12-14-26/h1-10,21-22,24-25H,11-14H2
InChIKeyIRCARNCHRGIKND-UHFFFAOYSA-N
XLogP3.47
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.96
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide (CID 2898267) is 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide is O=S(=O)(NC1c2cccc3cccc(c23)C1N1CCNCC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide?
The InChIKey is IRCARNCHRGIKND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c23-16-7-9-17(10-8-16)29(27,28)25-21-18-5-1-3-15-4-2-6-19(20(15)18)22(21)26-13-11-24-12-14-26/h1-10,21-22,24-25H,11-14H2.
What are the key properties of 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide?
4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide has a molecular weight of 427.96 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-piperazin-1-yl-1,2-dihydroacenaphthylen-1-yl)benzenesulfonamide is sourced from PubChem (CID 2898267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).