3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine

C20H27N5O2S — CID 7287697

IUPAC3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1C
InChIInChI=1S/C20H27N5O2S/c1-16-5-6-18(15-17(16)2)28(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyHZROQVNCEBYPOO-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.20
Rot. Bonds4

About 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine

3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine (PubChem CID 7287697) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine.

Molecular Properties

Compound Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
PubChem CID7287697
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine
SMILESCc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1C
InChIInChI=1S/C20H27N5O2S/c1-16-5-6-18(15-17(16)2)28(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3
InChIKeyHZROQVNCEBYPOO-UHFFFAOYSA-N
XLogP2.20
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
The IUPAC name of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine (CID 7287697) is 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine.
What is the SMILES notation for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
The canonical SMILES for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine is Cc1ccc(S(=O)(=O)N2CCN(c3ccc(N4CCCC4)nn3)CC2)cc1C.
What is the InChIKey of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
The InChIKey is HZROQVNCEBYPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-16-5-6-18(15-17(16)2)28(26,27)25-13-11-24(12-14-25)20-8-7-19(21-22-20)23-9-3-4-10-23/h5-8,15H,3-4,9-14H2,1-2H3.
What are the key properties of 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine?
3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine has a molecular weight of 401.54 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-pyrrolidin-1-ylpyridazine is sourced from PubChem (CID 7287697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).