1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane

C17H22N4O2S — CID 91651138

IUPAC1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane
SMILESCCS(=O)(=O)c1ccccc1N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C17H22N4O2S/c1-2-24(22,23)16-8-4-3-7-15(16)20-11-6-12-21(14-13-20)17-9-5-10-18-19-17/h3-5,7-10H,2,6,11-14H2,1H3
InChIKeyNECHFCBQJOASNY-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.99
Rot. Bonds4

About 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane

1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane (PubChem CID 91651138) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane
PubChem CID91651138
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane
SMILESCCS(=O)(=O)c1ccccc1N1CCCN(c2cccnn2)CC1
InChIInChI=1S/C17H22N4O2S/c1-2-24(22,23)16-8-4-3-7-15(16)20-11-6-12-21(14-13-20)17-9-5-10-18-19-17/h3-5,7-10H,2,6,11-14H2,1H3
InChIKeyNECHFCBQJOASNY-UHFFFAOYSA-N
XLogP1.99
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-(2-ethylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61150559
(2S)-2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 98694188
2-phenyl-1-(4-pyridazin-3-yl-1,4-diazepan-1-yl)pentan-1-one
CID 126777762
3-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121061006
1-[1-(2-ethylsulfonylphenyl)piperidin-4-yl]ethanone
CID 63844803
1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane
CID 86894404
3-(4-benzylsulfonylpiperazin-1-yl)pyridazine
CID 121060992
(2S)-1,1,1-trifluoro-2-methyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)propan-2-ol
CID 124874313
N-ethyl-1-(2-ethylsulfonylphenyl)piperidin-4-amine
CID 60807769
4-acetyl-3-(4-pyridazin-3-yl-1,4-diazepan-1-yl)benzonitrile
CID 133457654
3-[[4-(2-ethylsulfonylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole
CID 100663408
3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060928

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane?
The IUPAC name of 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane (CID 91651138) is 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane?
The canonical SMILES for 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane is CCS(=O)(=O)c1ccccc1N1CCCN(c2cccnn2)CC1.
What is the InChIKey of 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane?
The InChIKey is NECHFCBQJOASNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-2-24(22,23)16-8-4-3-7-15(16)20-11-6-12-21(14-13-20)17-9-5-10-18-19-17/h3-5,7-10H,2,6,11-14H2,1H3.
What are the key properties of 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane?
1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane has a molecular weight of 346.46 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethylsulfonylphenyl)-4-pyridazin-3-yl-1,4-diazepane is sourced from PubChem (CID 91651138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).