6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one

C22H22ClFN2O4S — CID 55351153

IUPAC6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2cc1Cl
InChIInChI=1S/C22H22ClFN2O4S/c1-2-15-11-20-17(13-18(15)23)16(12-22(27)30-20)14-25-7-9-26(10-8-25)31(28,29)21-6-4-3-5-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyWUODCNYSOONBIU-UHFFFAOYSA-N
MW464.95 g/mol
LogP3.65
Rot. Bonds5

About 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one

6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (PubChem CID 55351153) has the molecular formula C22H22ClFN2O4S and a molecular weight of 464.95 g/mol. Its IUPAC name is 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
PubChem CID55351153
Molecular FormulaC22H22ClFN2O4S
Molecular Weight464.95 g/mol
Exact Mass464.10
IUPAC Name6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
SMILESCCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2cc1Cl
InChIInChI=1S/C22H22ClFN2O4S/c1-2-15-11-20-17(13-18(15)23)16(12-22(27)30-20)14-25-7-9-26(10-8-25)31(28,29)21-6-4-3-5-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyWUODCNYSOONBIU-UHFFFAOYSA-N
XLogP3.65
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
1-[(2-fluorophenyl)methyl]-4-(2-fluorophenyl)sulfonylpiperazine
CID 8749281
4-[[4-[(6-chloro-7-ethyl-2-oxochromen-4-yl)methyl]piperazin-1-yl]methyl]benzonitrile
CID 55355688
6-chloro-7-ethyl-4-[(4-phenylmethoxypiperidin-1-yl)methyl]chromen-2-one
CID 55470792
6-chloro-7-ethyl-4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]chromen-2-one
CID 111543770
4-[[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]methyl]-6-ethylchromen-2-one
CID 46367757
6-chloro-7-ethyl-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]chromen-2-one
CID 111113877
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
1-[(2-chloro-4-fluorophenyl)methyl]-4-(2-chlorophenyl)sulfonylpiperazine
CID 38748587
4-[[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-ethylchromen-2-one
CID 55351314

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The IUPAC name of 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one (CID 55351153) is 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is CCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4ccccc4F)CC3)c2cc1Cl.
What is the InChIKey of 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
The InChIKey is WUODCNYSOONBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O4S/c1-2-15-11-20-17(13-18(15)23)16(12-22(27)30-20)14-25-7-9-26(10-8-25)31(28,29)21-6-4-3-5-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3.
What are the key properties of 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one?
6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one has a molecular weight of 464.95 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-ethyl-4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 55351153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).