4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

C22H23FN2O4S — CID 27184655

IUPAC4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2cc1C
InChIInChI=1S/C22H23FN2O4S/c1-15-11-18-17(13-22(26)29-20(18)12-16(15)2)14-24-7-9-25(10-8-24)30(27,28)21-6-4-3-5-19(21)23/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyMHIJXWHBFFOYSH-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.06
Rot. Bonds4

About 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one

4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 27184655) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID27184655
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2cc1C
InChIInChI=1S/C22H23FN2O4S/c1-15-11-18-17(13-22(26)29-20(18)12-16(15)2)14-24-7-9-25(10-8-24)30(27,28)21-6-4-3-5-19(21)23/h3-6,11-13H,7-10,14H2,1-2H3
InChIKeyMHIJXWHBFFOYSH-UHFFFAOYSA-N
XLogP3.06
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.06
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 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 27184655) is 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2cc1C.
What is the InChIKey of 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is MHIJXWHBFFOYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c1-15-11-18-17(13-22(26)29-20(18)12-16(15)2)14-24-7-9-25(10-8-24)30(27,28)21-6-4-3-5-19(21)23/h3-6,11-13H,7-10,14H2,1-2H3.
What are the key properties of 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 430.50 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 27184655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).