[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

C22H23N3O3S — CID 4807360

IUPAC[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-16-7-10-21(17(2)15-16)29(27,28)25-13-11-24(12-14-25)22(26)20-9-8-18-5-3-4-6-19(18)23-20/h3-10,15H,11-14H2,1-2H3
InChIKeyCASHBVRWVAXPMX-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.00
Rot. Bonds3

About [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone

[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (PubChem CID 4807360) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.

Molecular Properties

Compound Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
PubChem CID4807360
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
SMILESCc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-16-7-10-21(17(2)15-16)29(27,28)25-13-11-24(12-14-25)22(26)20-9-8-18-5-3-4-6-19(18)23-20/h3-10,15H,11-14H2,1-2H3
InChIKeyCASHBVRWVAXPMX-UHFFFAOYSA-N
XLogP3.00
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(2-quinolyl)ethane-1,2-dione
CID 5280263
N-[4-(diethylsulfamoyl)phenyl]-2-phenylquinoline-4-carboxamide
CID 1306259
1-(4-Benzoylpiperazin-1-yl)-2-(2-quinolyl)ethane-1,2-dione
CID 5280258
N,N-Diethyl-4-phenylquinoline-2-carboxamide
CID 13272353
[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone
CID 2113591
6,8-dimethyl-2-pyridin-2-yl-N-[(4-sulfamoylphenyl)methyl]quinoline-4-carboxamide
CID 1257030
2-(4-propylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]-4-quinolinecarboxamide
CID 1261311
4-{[4-(Methylsulfonyl)-1-piperazinyl]carbonyl}-2-phenylquinoline
CID 1261952
2-(4-methylphenyl)-N-[2-(4-sulfamoylphenyl)ethyl]quinoline-4-carboxamide
CID 2080681
(E)-1-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-3-quinolin-2-ylprop-2-en-1-one
CID 2440581
N-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)phenyl]quinoline-2-carboxamide
CID 2502847
1-{4-[4-(Quinolin-2-ylcarbonyl)piperazin-1-yl]phenyl}ethanone
CID 2559336

Frequently Asked Questions

What is the IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The IUPAC name of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone (CID 4807360) is [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone.
What is the SMILES notation for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The canonical SMILES for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is Cc1ccc(S(=O)(=O)N2CCN(C(=O)c3ccc4ccccc4n3)CC2)c(C)c1.
What is the InChIKey of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
The InChIKey is CASHBVRWVAXPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-16-7-10-21(17(2)15-16)29(27,28)25-13-11-24(12-14-25)22(26)20-9-8-18-5-3-4-6-19(18)23-20/h3-10,15H,11-14H2,1-2H3.
What are the key properties of [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone?
[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone has a molecular weight of 409.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-quinolin-2-ylmethanone is sourced from PubChem (CID 4807360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).