1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

C14H23N3O6S — CID 47039495

IUPAC1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCC(C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)S(C)(=O)=O
InChIInChI=1S/C14H23N3O6S/c1-11(24(2,21)22)12(18)15-3-5-16(6-4-15)13(19)14(20)17-7-9-23-10-8-17/h11H,3-10H2,1-2H3
InChIKeyPTXPLAOHJWOHSN-UHFFFAOYSA-N
MW361.42 g/mol
LogP-2.05
Rot. Bonds2

About 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione

1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (PubChem CID 47039495) has the molecular formula C14H23N3O6S and a molecular weight of 361.42 g/mol. Its IUPAC name is 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
PubChem CID47039495
Molecular FormulaC14H23N3O6S
Molecular Weight361.42 g/mol
Exact Mass361.13
IUPAC Name1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione
SMILESCC(C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)S(C)(=O)=O
InChIInChI=1S/C14H23N3O6S/c1-11(24(2,21)22)12(18)15-3-5-16(6-4-15)13(19)14(20)17-7-9-23-10-8-17/h11H,3-10H2,1-2H3
InChIKeyPTXPLAOHJWOHSN-UHFFFAOYSA-N
XLogP-2.05
TPSA104.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.42
LogP ≤ 5-2.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The IUPAC name of 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione (CID 47039495) is 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione.
What is the SMILES notation for 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The canonical SMILES for 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is CC(C(=O)N1CCN(C(=O)C(=O)N2CCOCC2)CC1)S(C)(=O)=O.
What is the InChIKey of 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
The InChIKey is PTXPLAOHJWOHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O6S/c1-11(24(2,21)22)12(18)15-3-5-16(6-4-15)13(19)14(20)17-7-9-23-10-8-17/h11H,3-10H2,1-2H3.
What are the key properties of 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione?
1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione has a molecular weight of 361.42 g/mol, XLogP of -2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylsulfonylpropanoyl)piperazin-1-yl]-2-morpholin-4-ylethane-1,2-dione is sourced from PubChem (CID 47039495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).