[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

C17H18N2O5S2 — CID 7750276

IUPAC[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H18N2O5S2/c20-17(15-12-23-13-4-1-2-5-14(13)24-15)18-7-9-19(10-8-18)26(21,22)16-6-3-11-25-16/h1-6,11,15H,7-10,12H2/t15-/m0/s1
InChIKeyTWYFOQVULIMRJV-HNNXBMFYSA-N
MW394.47 g/mol
LogP1.42
Rot. Bonds3

About [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (PubChem CID 7750276) has the molecular formula C17H18N2O5S2 and a molecular weight of 394.47 g/mol. Its IUPAC name is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
PubChem CID7750276
Molecular FormulaC17H18N2O5S2
Molecular Weight394.47 g/mol
Exact Mass394.07
IUPAC Name[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
SMILESO=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccs2)CC1
InChIInChI=1S/C17H18N2O5S2/c20-17(15-12-23-13-4-1-2-5-14(13)24-15)18-7-9-19(10-8-18)26(21,22)16-6-3-11-25-16/h1-6,11,15H,7-10,12H2/t15-/m0/s1
InChIKeyTWYFOQVULIMRJV-HNNXBMFYSA-N
XLogP1.42
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7749961
2-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3687233
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 43012045
[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 3410355
oxolan-2-yl-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone
CID 2970302
N-[4-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
CID 2814440
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 7920805
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
[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
3-[4-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3305043
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(1H-imidazol-5-ylsulfonyl)-1,4-diazepan-1-yl]methanone
CID 129417279

Frequently Asked Questions

What is the IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone (CID 7750276) is [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is O=C([C@@H]1COc2ccccc2O1)N1CCN(S(=O)(=O)c2cccs2)CC1.
What is the InChIKey of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
The InChIKey is TWYFOQVULIMRJV-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H18N2O5S2/c20-17(15-12-23-13-4-1-2-5-14(13)24-15)18-7-9-19(10-8-18)26(21,22)16-6-3-11-25-16/h1-6,11,15H,7-10,12H2/t15-/m0/s1.
What are the key properties of [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone?
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone has a molecular weight of 394.47 g/mol, XLogP of 1.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-thiophen-2-ylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 7750276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).