1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide

C22H26N4O7S — CID 42902891

IUPAC1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H26N4O7S/c1-23(2)34(30,31)16-7-8-20(27)26(13-16)14-21(28)24-9-11-25(12-10-24)22(29)19-15-32-17-5-3-4-6-18(17)33-19/h3-8,13,19H,9-12,14-15H2,1-2H3
InChIKeyVLRREUILZVOIDA-UHFFFAOYSA-N
MW490.54 g/mol
LogP-0.39
Rot. Bonds5

About 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide

1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide (PubChem CID 42902891) has the molecular formula C22H26N4O7S and a molecular weight of 490.54 g/mol. Its IUPAC name is 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide.

Molecular Properties

Compound Name1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
PubChem CID42902891
Molecular FormulaC22H26N4O7S
Molecular Weight490.54 g/mol
Exact Mass490.15
IUPAC Name1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1
InChIInChI=1S/C22H26N4O7S/c1-23(2)34(30,31)16-7-8-20(27)26(13-16)14-21(28)24-9-11-25(12-10-24)22(29)19-15-32-17-5-3-4-6-18(17)33-19/h3-8,13,19H,9-12,14-15H2,1-2H3
InChIKeyVLRREUILZVOIDA-UHFFFAOYSA-N
XLogP-0.39
TPSA118.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-phenylethanone
CID 166185312
1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]ethanone
CID 25329298
3-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
CID 42898182
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
3-chloro-1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-5-(trifluoromethyl)pyridin-2-one
CID 42898135
2-(4-bromoindol-1-yl)-1-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 51973547
[(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
2-[5-(dimethylsulfamoyl)-2-oxo-1-pyridinyl]-N-methyl-N-phenylacetamide
CID 7828941
2-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 42901132
4-chloro-N-[3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
CID 24545406
2-(5-bromoindol-1-yl)-1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]ethanone
CID 29131638

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide?
The IUPAC name of 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide (CID 42902891) is 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide.
What is the SMILES notation for 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide?
The canonical SMILES for 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide is CN(C)S(=O)(=O)c1ccc(=O)n(CC(=O)N2CCN(C(=O)C3COc4ccccc4O3)CC2)c1.
What is the InChIKey of 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide?
The InChIKey is VLRREUILZVOIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O7S/c1-23(2)34(30,31)16-7-8-20(27)26(13-16)14-21(28)24-9-11-25(12-10-24)22(29)19-15-32-17-5-3-4-6-18(17)33-19/h3-8,13,19H,9-12,14-15H2,1-2H3.
What are the key properties of 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide?
1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide has a molecular weight of 490.54 g/mol, XLogP of -0.39, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-2-oxoethyl]-N,N-dimethyl-6-oxopyridine-3-sulfonamide is sourced from PubChem (CID 42902891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).