[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

C19H18Cl2N2O5S — CID 3410355

IUPAC[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H18Cl2N2O5S/c20-13-5-6-14(21)18(11-13)29(25,26)23-9-7-22(8-10-23)19(24)17-12-27-15-3-1-2-4-16(15)28-17/h1-6,11,17H,7-10,12H2
InChIKeyCLEFRUXYIBSBLS-UHFFFAOYSA-N
MW457.34 g/mol
LogP2.67
Rot. Bonds3

About [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone

[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (PubChem CID 3410355) has the molecular formula C19H18Cl2N2O5S and a molecular weight of 457.34 g/mol. Its IUPAC name is [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.

Molecular Properties

Compound Name[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
PubChem CID3410355
Molecular FormulaC19H18Cl2N2O5S
Molecular Weight457.34 g/mol
Exact Mass456.03
IUPAC Name[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1
InChIInChI=1S/C19H18Cl2N2O5S/c20-13-5-6-14(21)18(11-13)29(25,26)23-9-7-22(8-10-23)19(24)17-12-27-15-3-1-2-4-16(15)28-17/h1-6,11,17H,7-10,12H2
InChIKeyCLEFRUXYIBSBLS-UHFFFAOYSA-N
XLogP2.67
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-chloro-2,1,3-benzoxadiazol-7-yl)sulfonyl]piperazin-1-yl]-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methanone
CID 42582689
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 7750276
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
(3R)-N-(4-chloro-3-piperidin-1-ylsulfonylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51537533
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
5-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonyl-4-methyl-3H-1,3-thiazol-2-one
CID 18270387
[(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 [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The IUPAC name of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone (CID 3410355) is [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone.
What is the SMILES notation for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The canonical SMILES for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is O=C(C1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cc(Cl)ccc2Cl)CC1.
What is the InChIKey of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
The InChIKey is CLEFRUXYIBSBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O5S/c20-13-5-6-14(21)18(11-13)29(25,26)23-9-7-22(8-10-23)19(24)17-12-27-15-3-1-2-4-16(15)28-17/h1-6,11,17H,7-10,12H2.
What are the key properties of [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone?
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone has a molecular weight of 457.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone is sourced from PubChem (CID 3410355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).