1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane

C17H21BrN4O2S — CID 86894404

IUPAC1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane
SMILESO=S(=O)(CCN1CCCN(c2cccnn2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN4O2S/c18-15-4-6-16(7-5-15)25(23,24)14-13-21-9-2-10-22(12-11-21)17-3-1-8-19-20-17/h1,3-8H,2,9-14H2
InChIKeyIUKMNVJLDVCZFR-UHFFFAOYSA-N
MW425.35 g/mol
LogP2.23
Rot. Bonds5

About 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane

1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane (PubChem CID 86894404) has the molecular formula C17H21BrN4O2S and a molecular weight of 425.35 g/mol. Its IUPAC name is 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane.

Molecular Properties

Compound Name1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane
PubChem CID86894404
Molecular FormulaC17H21BrN4O2S
Molecular Weight425.35 g/mol
Exact Mass424.06
IUPAC Name1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane
SMILESO=S(=O)(CCN1CCCN(c2cccnn2)CC1)c1ccc(Br)cc1
InChIInChI=1S/C17H21BrN4O2S/c18-15-4-6-16(7-5-15)25(23,24)14-13-21-9-2-10-22(12-11-21)17-3-1-8-19-20-17/h1,3-8H,2,9-14H2
InChIKeyIUKMNVJLDVCZFR-UHFFFAOYSA-N
XLogP2.23
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.35
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane?
The IUPAC name of 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane (CID 86894404) is 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane.
What is the SMILES notation for 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane?
The canonical SMILES for 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane is O=S(=O)(CCN1CCCN(c2cccnn2)CC1)c1ccc(Br)cc1.
What is the InChIKey of 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane?
The InChIKey is IUKMNVJLDVCZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O2S/c18-15-4-6-16(7-5-15)25(23,24)14-13-21-9-2-10-22(12-11-21)17-3-1-8-19-20-17/h1,3-8H,2,9-14H2.
What are the key properties of 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane?
1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane has a molecular weight of 425.35 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromophenyl)sulfonylethyl]-4-pyridazin-3-yl-1,4-diazepane is sourced from PubChem (CID 86894404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).