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

C24H28N2O4S — CID 3922922

IUPAC4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1C
InChIInChI=1S/C24H28N2O4S/c1-16-5-6-21(11-17(16)2)31(28,29)26-9-7-25(8-10-26)15-20-14-24(27)30-23-13-19(4)18(3)12-22(20)23/h5-6,11-14H,7-10,15H2,1-4H3
InChIKeyIWNUSUHAMMWPKR-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.53
Rot. Bonds4

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

4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (PubChem CID 3922922) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
PubChem CID3922922
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1C
InChIInChI=1S/C24H28N2O4S/c1-16-5-6-21(11-17(16)2)31(28,29)26-9-7-25(8-10-26)15-20-14-24(27)30-23-13-19(4)18(3)12-22(20)23/h5-6,11-14H,7-10,15H2,1-4H3
InChIKeyIWNUSUHAMMWPKR-UHFFFAOYSA-N
XLogP3.53
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,7-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2486944
4-[[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 27184655
4-[[4-(2,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one
CID 4794683
6-chloro-4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-methylchromen-2-one
CID 2124723
4-[(4-acetylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 2101263
4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2461285
7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
1-[(2-chloro-4-fluorophenyl)methyl]-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 22204940
7,8-dimethyl-4-[[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methyl]chromen-2-one
CID 2690511
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
4-[(4-benzoylpiperazin-1-yl)methyl]-6,7-dimethylchromen-2-one
CID 9223197
(6,7-dimethyl-2-oxochromen-4-yl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55928958

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one (CID 3922922) is 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is Cc1ccc(S(=O)(=O)N2CCN(Cc3cc(=O)oc4cc(C)c(C)cc34)CC2)cc1C.
What is the InChIKey of 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is IWNUSUHAMMWPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16-5-6-21(11-17(16)2)31(28,29)26-9-7-25(8-10-26)15-20-14-24(27)30-23-13-19(4)18(3)12-22(20)23/h5-6,11-14H,7-10,15H2,1-4H3.
What are the key properties of 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one?
4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 440.57 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 3922922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).