1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

C21H29N5O3S — CID 122335122

IUPAC1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESCOc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C21H29N5O3S/c1-29-18-8-4-5-9-19(18)30(27,28)26-16-14-25(15-17-26)21-11-10-20(22-23-21)24-12-6-2-3-7-13-24/h4-5,8-11H,2-3,6-7,12-17H2,1H3
InChIKeyVMFLNDIFJVLLPK-UHFFFAOYSA-N
MW431.56 g/mol
LogP2.38
Rot. Bonds5

About 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 122335122) has the molecular formula C21H29N5O3S and a molecular weight of 431.56 g/mol. Its IUPAC name is 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID122335122
Molecular FormulaC21H29N5O3S
Molecular Weight431.56 g/mol
Exact Mass431.20
IUPAC Name1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESCOc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1
InChIInChI=1S/C21H29N5O3S/c1-29-18-8-4-5-9-19(18)30(27,28)26-16-14-25(15-17-26)21-11-10-20(22-23-21)24-12-6-2-3-7-13-24/h4-5,8-11H,2-3,6-7,12-17H2,1H3
InChIKeyVMFLNDIFJVLLPK-UHFFFAOYSA-N
XLogP2.38
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]morpholine
CID 122335405
3-piperidin-1-yl-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine
CID 122334805
3-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121061006
3-imidazol-1-yl-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 90539670
3-(4-methoxyphenyl)-6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 121060911
3-[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 121053052
6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-N-pyridin-2-ylpyridazin-3-amine
CID 122347561
1-[6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
CID 26843188
3-piperidin-1-yl-6-[4-(2,4,5-trimethylphenyl)sulfonylpiperazin-1-yl]pyridazine
CID 7287711
1-(3,5-dichloro-4-pyridinyl)-4-(2-methoxyphenyl)sulfonyl-1,4-diazepane
CID 24852724
2-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonylbenzonitrile
CID 122334539
3-[4-(benzenesulfonyl)piperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
CID 7287685

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (CID 122335122) is 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is COc1ccccc1S(=O)(=O)N1CCN(c2ccc(N3CCCCCC3)nn2)CC1.
What is the InChIKey of 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is VMFLNDIFJVLLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O3S/c1-29-18-8-4-5-9-19(18)30(27,28)26-16-14-25(15-17-26)21-11-10-20(22-23-21)24-12-6-2-3-7-13-24/h4-5,8-11H,2-3,6-7,12-17H2,1H3.
What are the key properties of 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 431.56 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 122335122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).