6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one

C23H26ClN2O4S+ — CID 2124723

IUPAC6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1C
InChIInChI=1S/C23H25ClN2O4S/c1-15-4-5-19(10-16(15)2)31(28,29)26-8-6-25(7-9-26)14-18-12-23(27)30-22-11-17(3)21(24)13-20(18)22/h4-5,10-13H,6-9,14H2,1-3H3/p+1
InChIKeyMMDHBRPDULJDFZ-UHFFFAOYSA-O
MW461.99 g/mol
LogP2.46
Rot. Bonds4

About 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one

6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one (PubChem CID 2124723) has the molecular formula C23H26ClN2O4S+ and a molecular weight of 461.99 g/mol. Its IUPAC name is 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
PubChem CID2124723
Molecular FormulaC23H26ClN2O4S+
Molecular Weight461.99 g/mol
Exact Mass461.13
IUPAC Name6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1C
InChIInChI=1S/C23H25ClN2O4S/c1-15-4-5-19(10-16(15)2)31(28,29)26-8-6-25(7-9-26)14-18-12-23(27)30-22-11-17(3)21(24)13-20(18)22/h4-5,10-13H,6-9,14H2,1-3H3/p+1
InChIKeyMMDHBRPDULJDFZ-UHFFFAOYSA-O
XLogP2.46
TPSA72.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.99
LogP ≤ 52.46
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

4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 3922922
6-chloro-4-[[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2690286
4-[[4-(4-bromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7,8-dimethylchromen-2-one
CID 2437872
4-[[4-(benzenesulfonyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2655633
6,7-dimethyl-4-[(4-phenylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 7720500
4-[(4-benzylpiperazin-1-ium-1-yl)methyl]-7-methyl-2-oxochromen-6-olate
CID 44666462
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
CID 2495784
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55928958
4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 2461079
6-chloro-4-[[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methyl]-7-methylchromen-2-one
CID 32721476

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one (CID 2124723) is 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one is Cc1ccc(S(=O)(=O)N2CC[NH+](Cc3cc(=O)oc4cc(C)c(Cl)cc34)CC2)cc1C.
What is the InChIKey of 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
The InChIKey is MMDHBRPDULJDFZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25ClN2O4S/c1-15-4-5-19(10-16(15)2)31(28,29)26-8-6-25(7-9-26)14-18-12-23(27)30-22-11-17(3)21(24)13-20(18)22/h4-5,10-13H,6-9,14H2,1-3H3/p+1.
What are the key properties of 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one?
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one has a molecular weight of 461.99 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one is sourced from PubChem (CID 2124723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).