6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one

C16H21N3O3S — CID 72879344

IUPAC6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CN3CCN(S(C)(=O)=O)CC3)cc(=O)c2c1
InChIInChI=1S/C16H21N3O3S/c1-12-3-4-15-14(9-12)16(20)10-13(17-15)11-18-5-7-19(8-6-18)23(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,20)
InChIKeyRWQFYGPYIWXPPY-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.91
Rot. Bonds3

About 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one

6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one (PubChem CID 72879344) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one.

Molecular Properties

Compound Name6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one
PubChem CID72879344
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one
SMILESCc1ccc2[nH]c(CN3CCN(S(C)(=O)=O)CC3)cc(=O)c2c1
InChIInChI=1S/C16H21N3O3S/c1-12-3-4-15-14(9-12)16(20)10-13(17-15)11-18-5-7-19(8-6-18)23(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,20)
InChIKeyRWQFYGPYIWXPPY-UHFFFAOYSA-N
XLogP0.91
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
The IUPAC name of 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one (CID 72879344) is 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one.
What is the SMILES notation for 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
The canonical SMILES for 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one is Cc1ccc2[nH]c(CN3CCN(S(C)(=O)=O)CC3)cc(=O)c2c1.
What is the InChIKey of 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
The InChIKey is RWQFYGPYIWXPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-12-3-4-15-14(9-12)16(20)10-13(17-15)11-18-5-7-19(8-6-18)23(2,21)22/h3-4,9-10H,5-8,11H2,1-2H3,(H,17,20).
What are the key properties of 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one?
6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one has a molecular weight of 335.43 g/mol, XLogP of 0.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-1H-quinolin-4-one is sourced from PubChem (CID 72879344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).