4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C22H24ClN3O6S — CID 24545406

IUPAC4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C22H24ClN3O6S/c23-16-5-7-17(8-6-16)33(29,30)24-10-9-21(27)25-11-13-26(14-12-25)22(28)20-15-31-18-3-1-2-4-19(18)32-20/h1-8,20,24H,9-15H2
InChIKeyCRZMNMYZRZGXQM-UHFFFAOYSA-N
MW493.97 g/mol
LogP1.52
Rot. Bonds6

About 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 24545406) has the molecular formula C22H24ClN3O6S and a molecular weight of 493.97 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID24545406
Molecular FormulaC22H24ClN3O6S
Molecular Weight493.97 g/mol
Exact Mass493.11
IUPAC Name4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESO=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1
InChIInChI=1S/C22H24ClN3O6S/c23-16-5-7-17(8-6-16)33(29,30)24-10-9-21(27)25-11-13-26(14-12-25)22(28)20-15-31-18-3-1-2-4-19(18)32-20/h1-8,20,24H,9-15H2
InChIKeyCRZMNMYZRZGXQM-UHFFFAOYSA-N
XLogP1.52
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.97
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-N-(3-morpholin-4-yl-3-oxopropyl)benzenesulfonamide
CID 2242336
4-chloro-N-(3-oxo-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 2236890
1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
2-(2-chloro-6-fluorophenyl)-1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]ethanone
CID 42907001
N-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-oxopropyl]-4-chlorobenzenesulfonamide
CID 17225692
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
4-chloro-N-[3-oxo-3-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propyl]benzenesulfonamide
CID 24548002
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
N-(3-oxo-3-pyrrolidin-1-ylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51181705
N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944979
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 24545406) is 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is O=C(CCNS(=O)(=O)c1ccc(Cl)cc1)N1CCN(C(=O)C2COc3ccccc3O2)CC1.
What is the InChIKey of 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is CRZMNMYZRZGXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O6S/c23-16-5-7-17(8-6-16)33(29,30)24-10-9-21(27)25-11-13-26(14-12-25)22(28)20-15-31-18-3-1-2-4-19(18)32-20/h1-8,20,24H,9-15H2.
What are the key properties of 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 493.97 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 24545406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).