7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

C23H24N2O7S — CID 662320

IUPAC7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIInChI=1S/C23H24N2O7S/c1-16-13-23(27)32-21-14-18(5-8-20(16)21)31-15-22(26)24-9-11-25(12-10-24)33(28,29)19-6-3-17(30-2)4-7-19/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyCKMADLMOLKWWSW-UHFFFAOYSA-N
MW472.52 g/mol
LogP2.02
Rot. Bonds6

About 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 662320) has the molecular formula C23H24N2O7S and a molecular weight of 472.52 g/mol. Its IUPAC name is 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID662320
Molecular FormulaC23H24N2O7S
Molecular Weight472.52 g/mol
Exact Mass472.13
IUPAC Name7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCOc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1
InChIInChI=1S/C23H24N2O7S/c1-16-13-23(27)32-21-14-18(5-8-20(16)21)31-15-22(26)24-9-11-25(12-10-24)33(28,29)19-6-3-17(30-2)4-7-19/h3-8,13-14H,9-12,15H2,1-2H3
InChIKeyCKMADLMOLKWWSW-UHFFFAOYSA-N
XLogP2.02
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.52
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 662320) is 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is COc1ccc(S(=O)(=O)N2CCN(C(=O)COc3ccc4c(C)cc(=O)oc4c3)CC2)cc1.
What is the InChIKey of 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is CKMADLMOLKWWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7S/c1-16-13-23(27)32-21-14-18(5-8-20(16)21)31-15-22(26)24-9-11-25(12-10-24)33(28,29)19-6-3-17(30-2)4-7-19/h3-8,13-14H,9-12,15H2,1-2H3.
What are the key properties of 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 472.52 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 662320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).