3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

C24H29N3O6S — CID 42906998

IUPAC3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C24H29N3O6S/c1-3-27(4-2)34(30,31)19-9-7-8-18(16-19)23(28)25-12-14-26(15-13-25)24(29)22-17-32-20-10-5-6-11-21(20)33-22/h5-11,16,22H,3-4,12-15,17H2,1-2H3
InChIKeyJJHNCFGHQGXUON-UHFFFAOYSA-N
MW487.58 g/mol
LogP1.84
Rot. Bonds6

About 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide

3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (PubChem CID 42906998) has the molecular formula C24H29N3O6S and a molecular weight of 487.58 g/mol. Its IUPAC name is 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
PubChem CID42906998
Molecular FormulaC24H29N3O6S
Molecular Weight487.58 g/mol
Exact Mass487.18
IUPAC Name3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C24H29N3O6S/c1-3-27(4-2)34(30,31)19-9-7-8-18(16-19)23(28)25-12-14-26(15-13-25)24(29)22-17-32-20-10-5-6-11-21(20)33-22/h5-11,16,22H,3-4,12-15,17H2,1-2H3
InChIKeyJJHNCFGHQGXUON-UHFFFAOYSA-N
XLogP1.84
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(3-fluorobenzoyl)piperazin-1-yl]methanone
CID 41130628
3-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carbonyl]benzonitrile
CID 25467305
(3S)-N-[3-(diethylsulfamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7760069
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]methanone
CID 51231675
N-ethyl-3-[4-(oxolane-2-carbonyl)piperazine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55330190
3-(4-benzoylpiperidine-1-carbonyl)-N,N-diethylbenzenesulfonamide
CID 18143310
3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)carbamoyl]-N-ethyl-N-phenylbenzenesulfonamide
CID 42885295
[4-(4-bromobenzoyl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 43010611
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,3-dihydro-1H-indene-5-carbonyl)piperazin-1-yl]methanone
CID 9263431
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]methanone
CID 25492363
ethyl 4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazine-1-carboxylate
CID 756603
3-[4-(adamantane-1-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 55474093

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The IUPAC name of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide (CID 42906998) is 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide.
What is the SMILES notation for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The canonical SMILES for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is CCN(CC)S(=O)(=O)c1cccc(C(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1.
What is the InChIKey of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
The InChIKey is JJHNCFGHQGXUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O6S/c1-3-27(4-2)34(30,31)19-9-7-8-18(16-19)23(28)25-12-14-26(15-13-25)24(29)22-17-32-20-10-5-6-11-21(20)33-22/h5-11,16,22H,3-4,12-15,17H2,1-2H3.
What are the key properties of 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide?
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide has a molecular weight of 487.58 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazine-1-carbonyl]-N,N-diethylbenzenesulfonamide is sourced from PubChem (CID 42906998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).