4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one

C22H23Br2N2O4S+ — CID 2461079

IUPAC4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cc(Br)ccc4Br)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22Br2N2O4S/c1-2-15-3-5-18-16(12-22(27)30-20(18)11-15)14-25-7-9-26(10-8-25)31(28,29)21-13-17(23)4-6-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3/p+1
InChIKeyYNEOTTATYIYTEA-UHFFFAOYSA-O
MW571.31 g/mol
LogP2.97
Rot. Bonds5

About 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one

4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one (PubChem CID 2461079) has the molecular formula C22H23Br2N2O4S+ and a molecular weight of 571.31 g/mol. Its IUPAC name is 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
PubChem CID2461079
Molecular FormulaC22H23Br2N2O4S+
Molecular Weight571.31 g/mol
Exact Mass568.97
IUPAC Name4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
SMILESCCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cc(Br)ccc4Br)CC3)cc(=O)oc2c1
InChIInChI=1S/C22H22Br2N2O4S/c1-2-15-3-5-18-16(12-22(27)30-20(18)11-15)14-25-7-9-26(10-8-25)31(28,29)21-13-17(23)4-6-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3/p+1
InChIKeyYNEOTTATYIYTEA-UHFFFAOYSA-O
XLogP2.97
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.31
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
The IUPAC name of 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one (CID 2461079) is 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one is CCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cc(Br)ccc4Br)CC3)cc(=O)oc2c1.
What is the InChIKey of 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
The InChIKey is YNEOTTATYIYTEA-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22Br2N2O4S/c1-2-15-3-5-18-16(12-22(27)30-20(18)11-15)14-25-7-9-26(10-8-25)31(28,29)21-13-17(23)4-6-19(21)24/h3-6,11-13H,2,7-10,14H2,1H3/p+1.
What are the key properties of 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one?
4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one has a molecular weight of 571.31 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one is sourced from PubChem (CID 2461079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).