1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one

C24H27ClFN3O3S — CID 20905309

IUPAC1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C24H27ClFN3O3S/c1-3-4-8-29-16-23(33(31,32)18-7-5-6-17(25)13-18)24(30)19-14-20(26)22(15-21(19)29)28-11-9-27(2)10-12-28/h5-7,13-16H,3-4,8-12H2,1-2H3
InChIKeyJMGMMRARNNIWHY-UHFFFAOYSA-N
MW492.02 g/mol
LogP4.18
Rot. Bonds6

About 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one

1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one (PubChem CID 20905309) has the molecular formula C24H27ClFN3O3S and a molecular weight of 492.02 g/mol. Its IUPAC name is 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one.

Molecular Properties

Compound Name1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
PubChem CID20905309
Molecular FormulaC24H27ClFN3O3S
Molecular Weight492.02 g/mol
Exact Mass491.14
IUPAC Name1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one
SMILESCCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21
InChIInChI=1S/C24H27ClFN3O3S/c1-3-4-8-29-16-23(33(31,32)18-7-5-6-17(25)13-18)24(30)19-14-20(26)22(15-21(19)29)28-11-9-27(2)10-12-28/h5-7,13-16H,3-4,8-12H2,1-2H3
InChIKeyJMGMMRARNNIWHY-UHFFFAOYSA-N
XLogP4.18
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.02
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The IUPAC name of 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one (CID 20905309) is 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one.
What is the SMILES notation for 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The canonical SMILES for 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one is CCCCn1cc(S(=O)(=O)c2cccc(Cl)c2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21.
What is the InChIKey of 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
The InChIKey is JMGMMRARNNIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3S/c1-3-4-8-29-16-23(33(31,32)18-7-5-6-17(25)13-18)24(30)19-14-20(26)22(15-21(19)29)28-11-9-27(2)10-12-28/h5-7,13-16H,3-4,8-12H2,1-2H3.
What are the key properties of 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one?
1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one has a molecular weight of 492.02 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chlorophenyl)sulfonyl-6-fluoro-7-(4-methylpiperazin-1-yl)quinolin-4-one is sourced from PubChem (CID 20905309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).