1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine

C18H21N3O4S — CID 55346773

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21N3O4S/c22-26(23,15-5-6-16-17(14-15)25-13-3-12-24-16)21-10-8-20(9-11-21)18-4-1-2-7-19-18/h1-2,4-7,14H,3,8-13H2
InChIKeyBPISFUYUSSZMTQ-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.75
Rot. Bonds3

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine (PubChem CID 55346773) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
PubChem CID55346773
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C18H21N3O4S/c22-26(23,15-5-6-16-17(14-15)25-13-3-12-24-16)21-10-8-20(9-11-21)18-4-1-2-7-19-18/h1-2,4-7,14H,3,8-13H2
InChIKeyBPISFUYUSSZMTQ-UHFFFAOYSA-N
XLogP1.75
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-piperidin-1-ylpyrimidine
CID 122343154
1-[6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335094
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-pyrrolidin-1-ylpyrimidine
CID 122343946
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]pyrazine
CID 2569467
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]pyridine-2-carbonitrile
CID 167905434
3-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)pyridazine
CID 122336539
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazine-1-carbaldehyde
CID 110757540
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrrol-1-ylpyrimidine
CID 122342549
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-2-methyl-6-pyrazol-1-ylpyrimidine
CID 122337885
1-(2-chlorophenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazine
CID 2098005
6-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-N,N-dimethylpyridazin-4-amine
CID 122342832
4-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperazin-1-yl]-6-methoxy-2-methylpyrimidine
CID 122332455

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine (CID 55346773) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine?
The InChIKey is BPISFUYUSSZMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c22-26(23,15-5-6-16-17(14-15)25-13-3-12-24-16)21-10-8-20(9-11-21)18-4-1-2-7-19-18/h1-2,4-7,14H,3,8-13H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine has a molecular weight of 375.45 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 55346773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).