6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C21H25N3O3S — CID 3241799

IUPAC6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-15-3-4-16(2)20(13-15)23-9-11-24(12-10-23)28(26,27)18-6-7-19-17(14-18)5-8-21(25)22-19/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,25)
InChIKeyYBXLNNWRQLRRSJ-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.70
Rot. Bonds3

About 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 3241799) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID3241799
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC Name6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1
InChIInChI=1S/C21H25N3O3S/c1-15-3-4-16(2)20(13-15)23-9-11-24(12-10-23)28(26,27)18-6-7-19-17(14-18)5-8-21(25)22-19/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,25)
InChIKeyYBXLNNWRQLRRSJ-UHFFFAOYSA-N
XLogP2.70
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 3241799) is 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)CCC(=O)N4)CC2)c1.
What is the InChIKey of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is YBXLNNWRQLRRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-15-3-4-16(2)20(13-15)23-9-11-24(12-10-23)28(26,27)18-6-7-19-17(14-18)5-8-21(25)22-19/h3-4,6-7,13-14H,5,8-12H2,1-2H3,(H,22,25).
What are the key properties of 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 399.52 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 3241799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).