4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

C24H28N2O4S — CID 2655740

IUPAC4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1
InChIInChI=1S/C24H28N2O4S/c1-16-5-6-18(3)22(13-16)31(28,29)26-11-9-25(10-12-26)15-20-14-23(27)30-24-19(4)17(2)7-8-21(20)24/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyNDXKAACOMWBTAI-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.53
Rot. Bonds4

About 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one

4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (PubChem CID 2655740) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
PubChem CID2655740
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1
InChIInChI=1S/C24H28N2O4S/c1-16-5-6-18(3)22(13-16)31(28,29)26-11-9-25(10-12-26)15-20-14-23(27)30-24-19(4)17(2)7-8-21(20)24/h5-8,13-14H,9-12,15H2,1-4H3
InChIKeyNDXKAACOMWBTAI-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'}

Analyze 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The IUPAC name of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one (CID 2655740) is 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one.
What is the SMILES notation for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The canonical SMILES for 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3cc(=O)oc4c(C)c(C)ccc34)CC2)c1.
What is the InChIKey of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
The InChIKey is NDXKAACOMWBTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-16-5-6-18(3)22(13-16)31(28,29)26-11-9-25(10-12-26)15-20-14-23(27)30-24-19(4)17(2)7-8-21(20)24/h5-8,13-14H,9-12,15H2,1-4H3.
What are the key properties of 4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one?
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-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-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7,8-dimethylchromen-2-one is sourced from PubChem (CID 2655740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).