1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane

C18H31N5O2S — CID 121053116

IUPAC1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C18H31N5O2S/c1-2-3-16-26(24,25)23-14-12-22(13-15-23)18-9-8-17(19-20-18)21-10-6-4-5-7-11-21/h8-9H,2-7,10-16H2,1H3
InChIKeyICYDTLUHEIJTFC-UHFFFAOYSA-N
MW381.55 g/mol
LogP2.11
Rot. Bonds6

About 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane

1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane (PubChem CID 121053116) has the molecular formula C18H31N5O2S and a molecular weight of 381.55 g/mol. Its IUPAC name is 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
PubChem CID121053116
Molecular FormulaC18H31N5O2S
Molecular Weight381.55 g/mol
Exact Mass381.22
IUPAC Name1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane
SMILESCCCCS(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C18H31N5O2S/c1-2-3-16-26(24,25)23-14-12-22(13-15-23)18-9-8-17(19-20-18)21-10-6-4-5-7-11-21/h8-9H,2-7,10-16H2,1H3
InChIKeyICYDTLUHEIJTFC-UHFFFAOYSA-N
XLogP2.11
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.55
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane (CID 121053116) is 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane is CCCCS(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane?
The InChIKey is ICYDTLUHEIJTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O2S/c1-2-3-16-26(24,25)23-14-12-22(13-15-23)18-9-8-17(19-20-18)21-10-6-4-5-7-11-21/h8-9H,2-7,10-16H2,1H3.
What are the key properties of 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane?
1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane has a molecular weight of 381.55 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-butylsulfonylpiperazin-1-yl)pyridazin-3-yl]azepane is sourced from PubChem (CID 121053116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).