[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

C19H21N3O5S2 — CID 2108325

IUPAC[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H21N3O5S2/c1-28-18-15(3-2-6-20-18)19(23)21-7-9-22(10-8-21)29(24,25)14-4-5-16-17(13-14)27-12-11-26-16/h2-6,13H,7-12H2,1H3
InChIKeySACMKZRJXXOYTM-UHFFFAOYSA-N
MW435.53 g/mol
LogP1.72
Rot. Bonds4

About [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (PubChem CID 2108325) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
PubChem CID2108325
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC Name[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
SMILESCSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C19H21N3O5S2/c1-28-18-15(3-2-6-20-18)19(23)21-7-9-22(10-8-21)29(24,25)14-4-5-16-17(13-14)27-12-11-26-16/h2-6,13H,7-12H2,1H3
InChIKeySACMKZRJXXOYTM-UHFFFAOYSA-N
XLogP1.72
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methyl-5-methylsulfanylphenyl)methanone
CID 55532115
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-imidazo[1,2-a]pyridin-6-ylmethanone
CID 56508512
(4-chloro-2-fluorophenyl)-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]methanone
CID 46561414
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 24545318
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 4852739
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pentane-1,4-dione
CID 9496625
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-[5-(2-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 55637912
phenyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carboxylate
CID 9116146
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796737
3-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-oxopropanoic acid
CID 2051972
4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine-1-carbonyl]-2-phenylphthalazin-1-one
CID 2430820

Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The IUPAC name of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone (CID 2108325) is [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The canonical SMILES for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is CSc1ncccc1C(=O)N1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
The InChIKey is SACMKZRJXXOYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-28-18-15(3-2-6-20-18)19(23)21-7-9-22(10-8-21)29(24,25)14-4-5-16-17(13-14)27-12-11-26-16/h2-6,13H,7-12H2,1H3.
What are the key properties of [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone?
[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone has a molecular weight of 435.53 g/mol, XLogP of 1.72, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone is sourced from PubChem (CID 2108325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).