1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane

C22H31N5O2S — CID 122335072

IUPAC1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c1
InChIInChI=1S/C22H31N5O2S/c1-19-7-6-8-20(17-19)18-30(28,29)27-15-13-26(14-16-27)22-10-9-21(23-24-22)25-11-4-2-3-5-12-25/h6-10,17H,2-5,11-16,18H2,1H3
InChIKeyIHNMIQSRKNTJGQ-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.82
Rot. Bonds5

About 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 122335072) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID122335072
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
SMILESCc1cccc(CS(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c1
InChIInChI=1S/C22H31N5O2S/c1-19-7-6-8-20(17-19)18-30(28,29)27-15-13-26(14-16-27)22-10-9-21(23-24-22)25-11-4-2-3-5-12-25/h6-10,17H,2-5,11-16,18H2,1H3
InChIKeyIHNMIQSRKNTJGQ-UHFFFAOYSA-N
XLogP2.82
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]-N-(6-methyl-2-pyridinyl)pyridazin-3-amine
CID 122347255
1-ethylsulfonyl-4-[(3-methylphenyl)methylsulfonyl]piperazine
CID 110819012
1-[6-[4-[(4-chlorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335077
1-[6-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane
CID 122335071
3-[4-[(4-fluorophenyl)methylsulfonyl]piperazin-1-yl]-6-piperidin-1-ylpyridazine
CID 122334779
4-[6-methyl-2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 122333660
3-piperidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334794
6-[4-[(3-chlorophenyl)methylsulfonyl]piperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyridazin-3-amine
CID 122347043
1-[(3-methylphenyl)methylsulfonyl]piperidine-4-carboxylic acid
CID 91671442
3-pyrrolidin-1-yl-6-[4-[[4-(trifluoromethyl)phenyl]methylsulfonyl]piperazin-1-yl]pyridazine
CID 122334505
2-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397246
4-methyl-6-[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-2-piperidin-1-ylpyrimidine
CID 122339896

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane (CID 122335072) is 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane is Cc1cccc(CS(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)c1.
What is the InChIKey of 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is IHNMIQSRKNTJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-19-7-6-8-20(17-19)18-30(28,29)27-15-13-26(14-16-27)22-10-9-21(23-24-22)25-11-4-2-3-5-12-25/h6-10,17H,2-5,11-16,18H2,1H3.
What are the key properties of 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 429.59 g/mol, XLogP of 2.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(3-methylphenyl)methylsulfonyl]piperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 122335072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).