4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one

C22H24BrN2O4S+ — CID 2437872

IUPAC4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C22H23BrN2O4S/c1-15-3-8-20-17(13-21(26)29-22(20)16(15)2)14-24-9-11-25(12-10-24)30(27,28)19-6-4-18(23)5-7-19/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyVPLDHTUGFWGJRW-UHFFFAOYSA-O
MW492.42 g/mol
LogP2.26
Rot. Bonds4

About 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2437872) has the molecular formula C22H24BrN2O4S+ and a molecular weight of 492.42 g/mol. Its IUPAC name is 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2437872
Molecular FormulaC22H24BrN2O4S+
Molecular Weight492.42 g/mol
Exact Mass491.06
IUPAC Name4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc(=O)oc2c1C
InChIInChI=1S/C22H23BrN2O4S/c1-15-3-8-20-17(13-21(26)29-22(20)16(15)2)14-24-9-11-25(12-10-24)30(27,28)19-6-4-18(23)5-7-19/h3-8,13H,9-12,14H2,1-2H3/p+1
InChIKeyVPLDHTUGFWGJRW-UHFFFAOYSA-O
XLogP2.26
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7,8-dimethyl-4-[[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]methyl]chromen-2-one
CID 2690568
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
1-(4-bromophenyl)sulfonyl-4-[(4-methylphenyl)methyl]piperazin-4-ium
CID 8744789
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinolin-2-ium-2-yl]methyl]-7,8-dimethylchromen-2-one
CID 11940283
(7,8-dimethyl-2-oxochromen-4-yl)methyl 2-methyl-5-piperidin-1-ylsulfonylbenzoate
CID 5109449
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1,4-diium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2045079
4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 2461079
1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 8814484
7-hydroxy-8-methyl-4-(piperidin-1-ium-1-ylmethyl)chromen-2-one
CID 7198646
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
(1-benzylpiperidin-1-ium-4-yl)-[(7,8-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9256336

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2437872) is 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4ccc(Br)cc4)CC3)cc(=O)oc2c1C.
What is the InChIKey of 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is VPLDHTUGFWGJRW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H23BrN2O4S/c1-15-3-8-20-17(13-21(26)29-22(20)16(15)2)14-24-9-11-25(12-10-24)30(27,28)19-6-4-18(23)5-7-19/h3-8,13H,9-12,14H2,1-2H3/p+1.
What are the key properties of 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one has a molecular weight of 492.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2437872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).