3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one

C25H30FN3O3S — CID 20905202

IUPAC3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C25H30FN3O3S/c1-5-8-29-16-24(33(31,32)23-13-17(2)6-7-18(23)3)25(30)19-14-20(26)22(15-21(19)29)28-11-9-27(4)10-12-28/h6-7,13-16H,5,8-12H2,1-4H3
InChIKeySPYUWAMWPBMDDD-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.75
Rot. Bonds5

About 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one (PubChem CID 20905202) has the molecular formula C25H30FN3O3S and a molecular weight of 471.60 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
PubChem CID20905202
Molecular FormulaC25H30FN3O3S
Molecular Weight471.60 g/mol
Exact Mass471.20
IUPAC Name3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one
SMILESCCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C25H30FN3O3S/c1-5-8-29-16-24(33(31,32)23-13-17(2)6-7-18(23)3)25(30)19-14-20(26)22(15-21(19)29)28-11-9-27(4)10-12-28/h6-7,13-16H,5,8-12H2,1-4H3
InChIKeySPYUWAMWPBMDDD-UHFFFAOYSA-N
XLogP3.75
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperidin-1-yl)-1-propylquinolin-4-one
CID 20905198
1-butyl-3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-pyrrolidin-1-ylquinolin-4-one
CID 18590436
7-(azepan-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonyl-1-propylquinolin-4-one
CID 18560071
3-(2,4-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905169
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
CID 20905309
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-1-methyl-7-[(3S)-3-methylpiperidin-1-yl]quinolin-4-one
CID 41069068
1-butyl-7-(3,5-dimethylpiperidin-1-yl)-6-fluoro-3-(4-methylphenyl)sulfonylquinolin-4-one
CID 20905060
1-ethyl-6-fluoro-3-(3-methylphenyl)sulfonyl-7-morpholin-4-ylquinolin-4-one
CID 20905220
3-(4-chlorophenyl)sulfonyl-1-ethyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905140
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-piperidin-1-ylquinolin-4-one
CID 20905303
1-butyl-3-(3,5-dimethylphenyl)sulfonyl-7-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-6-fluoroquinolin-4-one
CID 92705261
6-fluoro-7-(4-hydroxypiperazin-1-yl)-4-oxo-1-propylquinoline-3-carboxylic acid
CID 70438217

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one (CID 20905202) is 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one is CCCn1cc(S(=O)(=O)c2cc(C)ccc2C)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one?
The InChIKey is SPYUWAMWPBMDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O3S/c1-5-8-29-16-24(33(31,32)23-13-17(2)6-7-18(23)3)25(30)19-14-20(26)22(15-21(19)29)28-11-9-27(4)10-12-28/h6-7,13-16H,5,8-12H2,1-4H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one?
3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one has a molecular weight of 471.60 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)-1-propylquinolin-4-one is sourced from PubChem (CID 20905202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).