3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one

C15H16N2O5S — CID 1245773

IUPAC3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C15H16N2O5S/c1-23(20,21)17-8-6-16(7-9-17)14(18)12-10-11-4-2-3-5-13(11)22-15(12)19/h2-5,10H,6-9H2,1H3
InChIKeyMRWBUBDKCFQAEG-UHFFFAOYSA-N
MW336.37 g/mol
LogP0.51
Rot. Bonds2

About 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one

3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 1245773) has the molecular formula C15H16N2O5S and a molecular weight of 336.37 g/mol. Its IUPAC name is 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one
PubChem CID1245773
Molecular FormulaC15H16N2O5S
Molecular Weight336.37 g/mol
Exact Mass336.08
IUPAC Name3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1
InChIInChI=1S/C15H16N2O5S/c1-23(20,21)17-8-6-16(7-9-17)14(18)12-10-11-4-2-3-5-13(11)22-15(12)19/h2-5,10H,6-9H2,1H3
InChIKeyMRWBUBDKCFQAEG-UHFFFAOYSA-N
XLogP0.51
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one (CID 1245773) is 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one is CS(=O)(=O)N1CCN(C(=O)c2cc3ccccc3oc2=O)CC1.
What is the InChIKey of 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is MRWBUBDKCFQAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5S/c1-23(20,21)17-8-6-16(7-9-17)14(18)12-10-11-4-2-3-5-13(11)22-15(12)19/h2-5,10H,6-9H2,1H3.
What are the key properties of 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one?
3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 336.37 g/mol, XLogP of 0.51, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylsulfonylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 1245773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).