3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

C9H18N2O4S — CID 108569718

IUPAC3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCOCCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O4S/c1-15-8-3-9(12)10-4-6-11(7-5-10)16(2,13)14/h3-8H2,1-2H3
InChIKeyLMQWAANIOYMTEG-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.87
Rot. Bonds4

About 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one

3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (PubChem CID 108569718) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
PubChem CID108569718
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one
SMILESCOCCC(=O)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H18N2O4S/c1-15-8-3-9(12)10-4-6-11(7-5-10)16(2,13)14/h3-8H2,1-2H3
InChIKeyLMQWAANIOYMTEG-UHFFFAOYSA-N
XLogP-0.87
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The IUPAC name of 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one (CID 108569718) is 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is COCCC(=O)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
The InChIKey is LMQWAANIOYMTEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-15-8-3-9(12)10-4-6-11(7-5-10)16(2,13)14/h3-8H2,1-2H3.
What are the key properties of 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one?
3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one has a molecular weight of 250.32 g/mol, XLogP of -0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-(4-methylsulfonylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 108569718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).