2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C19H19N3O7S — CID 43012045

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N3O7S/c23-19(18-13-28-16-3-1-2-4-17(16)29-18)20-9-11-21(12-10-20)30(26,27)15-7-5-14(6-8-15)22(24)25/h1-8,18H,9-13H2
InChIKeyLVIJGKPJBBKTMM-UHFFFAOYSA-N
MW433.44 g/mol
LogP1.27
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 43012045) has the molecular formula C19H19N3O7S and a molecular weight of 433.44 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID43012045
Molecular FormulaC19H19N3O7S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C19H19N3O7S/c23-19(18-13-28-16-3-1-2-4-17(16)29-18)20-9-11-21(12-10-20)30(26,27)15-7-5-14(6-8-15)22(24)25/h1-8,18H,9-13H2
InChIKeyLVIJGKPJBBKTMM-UHFFFAOYSA-N
XLogP1.27
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
1-[4-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40988383
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221370
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100574103
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
[(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

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 43012045) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is LVIJGKPJBBKTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7S/c23-19(18-13-28-16-3-1-2-4-17(16)29-18)20-9-11-21(12-10-20)30(26,27)15-7-5-14(6-8-15)22(24)25/h1-8,18H,9-13H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 433.44 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 43012045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).