[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone

C23H26FN3O6S — CID 20945012

IUPAC[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2O1)N1CCOCC1
InChIInChI=1S/C23H26FN3O6S/c24-18-3-1-2-4-19(18)25-7-9-27(10-8-25)34(29,30)17-5-6-20-21(15-17)32-16-22(33-20)23(28)26-11-13-31-14-12-26/h1-6,15,22H,7-14,16H2
InChIKeyQTJOTGFCRGHMAF-UHFFFAOYSA-N
MW491.54 g/mol
LogP1.34
Rot. Bonds4

About [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone

[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone (PubChem CID 20945012) has the molecular formula C23H26FN3O6S and a molecular weight of 491.54 g/mol. Its IUPAC name is [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
PubChem CID20945012
Molecular FormulaC23H26FN3O6S
Molecular Weight491.54 g/mol
Exact Mass491.15
IUPAC Name[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
SMILESO=C(C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2O1)N1CCOCC1
InChIInChI=1S/C23H26FN3O6S/c24-18-3-1-2-4-19(18)25-7-9-27(10-8-25)34(29,30)17-5-6-20-21(15-17)32-16-22(33-20)23(28)26-11-13-31-14-12-26/h1-6,15,22H,7-14,16H2
InChIKeyQTJOTGFCRGHMAF-UHFFFAOYSA-N
XLogP1.34
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[6-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone
CID 20944994
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-[(2R)-2,3-dihydro-1-benzofuran-2-yl]methanone
CID 41105049
N-[(2-chlorophenyl)methyl]-2-(morpholine-4-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20944979
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
[4-(2-fluorophenyl)piperazin-1-yl]-(2-methyl-5-morpholin-4-ylsulfonylphenyl)methanone
CID 26590808
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
1-(2,6-difluorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 113081310
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 26541812
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005

Frequently Asked Questions

What is the IUPAC name of [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone (CID 20945012) is [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone is O=C(C1COc2cc(S(=O)(=O)N3CCN(c4ccccc4F)CC3)ccc2O1)N1CCOCC1.
What is the InChIKey of [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is QTJOTGFCRGHMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O6S/c24-18-3-1-2-4-19(18)25-7-9-27(10-8-25)34(29,30)17-5-6-20-21(15-17)32-16-22(33-20)23(28)26-11-13-31-14-12-26/h1-6,15,22H,7-14,16H2.
What are the key properties of [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone?
[6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 491.54 g/mol, XLogP of 1.34, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-2,3-dihydro-1,4-benzodioxin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 20945012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).