7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one

C22H22N2O6S — CID 16504594

IUPAC7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)cc1
InChIInChI=1S/C22H22N2O6S/c1-16-2-7-19(8-3-16)31(27,28)24-12-10-23(11-13-24)21(25)15-29-18-6-4-17-5-9-22(26)30-20(17)14-18/h2-9,14H,10-13,15H2,1H3
InChIKeyOUCXXLASUKJHAP-UHFFFAOYSA-N
MW442.49 g/mol
LogP2.01
Rot. Bonds5

About 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one

7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 16504594) has the molecular formula C22H22N2O6S and a molecular weight of 442.49 g/mol. Its IUPAC name is 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID16504594
Molecular FormulaC22H22N2O6S
Molecular Weight442.49 g/mol
Exact Mass442.12
IUPAC Name7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)cc1
InChIInChI=1S/C22H22N2O6S/c1-16-2-7-19(8-3-16)31(27,28)24-12-10-23(11-13-24)21(25)15-29-18-6-4-17-5-9-22(26)30-20(17)14-18/h2-9,14H,10-13,15H2,1H3
InChIKeyOUCXXLASUKJHAP-UHFFFAOYSA-N
XLogP2.01
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 55389703
7-[2-(4-methyl-1,4-diazepan-1-yl)-2-oxoethoxy]chromen-2-one
CID 78769592
1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072046
methyl 2-[4-[2-(2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 171911145
7-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethoxy]chromen-2-one
CID 27840479
7-[2-(4-cyclopentylpiperazin-1-yl)-2-oxoethoxy]chromen-2-one
CID 134020445
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-(2-oxochromen-7-yl)oxyacetamide
CID 16504639
1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 8640845
2-(3-methylphenoxy)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)ethanone
CID 1151528
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
N-[4-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]sulfonylphenyl]acetamide;oxalic acid
CID 126477298
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(7-methoxynaphthalen-2-yl)oxyethanone
CID 26216088

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one (CID 16504594) is 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4ccc(=O)oc4c3)CC2)cc1.
What is the InChIKey of 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is OUCXXLASUKJHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O6S/c1-16-2-7-19(8-3-16)31(27,28)24-12-10-23(11-13-24)21(25)15-29-18-6-4-17-5-9-22(26)30-20(17)14-18/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one?
7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 442.49 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 16504594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).