6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one

C21H22N2O4S — CID 146075208

IUPAC6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one
SMILESCc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C21H22N2O4S/c1-15-4-3-5-16(2)21(15)22-10-12-23(13-11-22)28(25,26)18-7-8-19-17(14-18)6-9-20(24)27-19/h3-9,14H,10-13H2,1-2H3
InChIKeyTXKSJGICSCQMLH-UHFFFAOYSA-N
MW398.48 g/mol
LogP2.92
Rot. Bonds3

About 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one

6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one (PubChem CID 146075208) has the molecular formula C21H22N2O4S and a molecular weight of 398.48 g/mol. Its IUPAC name is 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one.

Molecular Properties

Compound Name6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one
PubChem CID146075208
Molecular FormulaC21H22N2O4S
Molecular Weight398.48 g/mol
Exact Mass398.13
IUPAC Name6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one
SMILESCc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1
InChIInChI=1S/C21H22N2O4S/c1-15-4-3-5-16(2)21(15)22-10-12-23(13-11-22)28(25,26)18-7-8-19-17(14-18)6-9-20(24)27-19/h3-9,14H,10-13H2,1-2H3
InChIKeyTXKSJGICSCQMLH-UHFFFAOYSA-N
XLogP2.92
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.48
LogP ≤ 52.92
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

6-(4-phenylpiperazin-1-yl)sulfonylchromen-2-one
CID 1248585
6-[4-(2-fluorophenyl)piperazin-1-yl]sulfonylchromen-2-one
CID 2987419
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
6-(4-aminopiperidin-1-yl)sulfonylchromen-2-one
CID 43556312
6-(4-pyrazin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 35405989
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2,6-dimethylphenyl)piperazine
CID 91670238
2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]sulfonylbenzonitrile
CID 24678232
6-[4-(ethylaminomethyl)piperidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119990207
2-oxo-N-[2-[4-(2-oxochromen-6-yl)sulfonylpiperazin-1-yl]ethyl]chromene-6-sulfonamide
CID 172906846
1-(2,6-dimethylphenyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 3701613
3-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylbenzonitrile
CID 3376682
6-[(3S)-3-aminopyrrolidin-1-yl]sulfonylchromen-2-one;hydrochloride
CID 119993407

Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one?
The IUPAC name of 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one (CID 146075208) is 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one.
What is the SMILES notation for 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one?
The canonical SMILES for 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one is Cc1cccc(C)c1N1CCN(S(=O)(=O)c2ccc3oc(=O)ccc3c2)CC1.
What is the InChIKey of 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one?
The InChIKey is TXKSJGICSCQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4S/c1-15-4-3-5-16(2)21(15)22-10-12-23(13-11-22)28(25,26)18-7-8-19-17(14-18)6-9-20(24)27-19/h3-9,14H,10-13H2,1-2H3.
What are the key properties of 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one?
6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one has a molecular weight of 398.48 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,6-dimethylphenyl)piperazin-1-yl]sulfonylchromen-2-one is sourced from PubChem (CID 146075208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).