1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

C22H31N5O2S — CID 7287719

IUPAC1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1C
InChIInChI=1S/C22H31N5O2S/c1-18-7-8-20(17-19(18)2)30(28,29)27-15-13-26(14-16-27)22-10-9-21(23-24-22)25-11-5-3-4-6-12-25/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyHNEZNGXGJMRTND-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.98
Rot. Bonds4

About 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane

1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (PubChem CID 7287719) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.

Molecular Properties

Compound Name1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
PubChem CID7287719
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1C
InChIInChI=1S/C22H31N5O2S/c1-18-7-8-20(17-19(18)2)30(28,29)27-15-13-26(14-16-27)22-10-9-21(23-24-22)25-11-5-3-4-6-12-25/h7-10,17H,3-6,11-16H2,1-2H3
InChIKeyHNEZNGXGJMRTND-UHFFFAOYSA-N
XLogP2.98
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The IUPAC name of 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane (CID 7287719) is 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane.
What is the SMILES notation for 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The canonical SMILES for 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCCCC4)nn3)CC2)cc1C.
What is the InChIKey of 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
The InChIKey is HNEZNGXGJMRTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-18-7-8-20(17-19(18)2)30(28,29)27-15-13-26(14-16-27)22-10-9-21(23-24-22)25-11-5-3-4-6-12-25/h7-10,17H,3-6,11-16H2,1-2H3.
What are the key properties of 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane?
1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane has a molecular weight of 429.59 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]pyridazin-3-yl]azepane is sourced from PubChem (CID 7287719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).