3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one

C23H31N5O4S — CID 3244124

IUPAC3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C23H31N5O4S/c1-19-4-2-3-5-20(19)18-33(30,31)17-8-23(29)28-11-9-26(10-12-28)21-6-7-22(25-24-21)27-13-15-32-16-14-27/h2-7H,8-18H2,1H3
InChIKeyJAWKALZEPXWONE-UHFFFAOYSA-N
MW473.60 g/mol
LogP1.28
Rot. Bonds7

About 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one

3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one (PubChem CID 3244124) has the molecular formula C23H31N5O4S and a molecular weight of 473.60 g/mol. Its IUPAC name is 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
PubChem CID3244124
Molecular FormulaC23H31N5O4S
Molecular Weight473.60 g/mol
Exact Mass473.21
IUPAC Name3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
SMILESCc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1
InChIInChI=1S/C23H31N5O4S/c1-19-4-2-3-5-20(19)18-33(30,31)17-8-23(29)28-11-9-26(10-12-28)21-6-7-22(25-24-21)27-13-15-32-16-14-27/h2-7H,8-18H2,1H3
InChIKeyJAWKALZEPXWONE-UHFFFAOYSA-N
XLogP1.28
TPSA95.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one (CID 3244124) is 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one is Cc1ccccc1CS(=O)(=O)CCC(=O)N1CCN(c2ccc(N3CCOCC3)nn2)CC1.
What is the InChIKey of 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
The InChIKey is JAWKALZEPXWONE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4S/c1-19-4-2-3-5-20(19)18-33(30,31)17-8-23(29)28-11-9-26(10-12-28)21-6-7-22(25-24-21)27-13-15-32-16-14-27/h2-7H,8-18H2,1H3.
What are the key properties of 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one?
3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one has a molecular weight of 473.60 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenyl)methylsulfonyl]-1-[4-(6-morpholin-4-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 3244124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).