2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one

C21H20N2O5S — CID 2528469

IUPAC2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H20N2O5S/c1-15-6-8-16(9-7-15)29(26,27)23-12-10-22(11-13-23)21(25)20-14-18(24)17-4-2-3-5-19(17)28-20/h2-9,14H,10-13H2,1H3
InChIKeyBIMXMVBHQHPLHW-UHFFFAOYSA-N
MW412.47 g/mol
LogP2.25
Rot. Bonds3

About 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one

2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one (PubChem CID 2528469) has the molecular formula C21H20N2O5S and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one
PubChem CID2528469
Molecular FormulaC21H20N2O5S
Molecular Weight412.47 g/mol
Exact Mass412.11
IUPAC Name2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1
InChIInChI=1S/C21H20N2O5S/c1-15-6-8-16(9-7-15)29(26,27)23-12-10-22(11-13-23)21(25)20-14-18(24)17-4-2-3-5-19(17)28-20/h2-9,14H,10-13H2,1H3
InChIKeyBIMXMVBHQHPLHW-UHFFFAOYSA-N
XLogP2.25
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one (CID 2528469) is 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(=O)c4ccccc4o3)CC2)cc1.
What is the InChIKey of 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one?
The InChIKey is BIMXMVBHQHPLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5S/c1-15-6-8-16(9-7-15)29(26,27)23-12-10-22(11-13-23)21(25)20-14-18(24)17-4-2-3-5-19(17)28-20/h2-9,14H,10-13H2,1H3.
What are the key properties of 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one?
2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one has a molecular weight of 412.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenyl)sulfonylpiperazine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 2528469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).