4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one

C20H18FN3O4S — CID 78563528

IUPAC4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one
SMILESO=C1C=C(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C2C=CC=CC2=N1
InChIInChI=1S/C20H18FN3O4S/c21-14-5-7-15(8-6-14)29(27,28)24-11-9-23(10-12-24)20(26)17-13-19(25)22-18-4-2-1-3-16(17)18/h1-8,13,16H,9-12H2
InChIKeyFDMVUFYZTPBXQD-UHFFFAOYSA-N
MW415.45 g/mol
LogP1.31
Rot. Bonds3

About 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one

4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one (PubChem CID 78563528) has the molecular formula C20H18FN3O4S and a molecular weight of 415.45 g/mol. Its IUPAC name is 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one.

Molecular Properties

Compound Name4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one
PubChem CID78563528
Molecular FormulaC20H18FN3O4S
Molecular Weight415.45 g/mol
Exact Mass415.10
IUPAC Name4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one
SMILESO=C1C=C(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C2C=CC=CC2=N1
InChIInChI=1S/C20H18FN3O4S/c21-14-5-7-15(8-6-14)29(27,28)24-11-9-23(10-12-24)20(26)17-13-19(25)22-18-4-2-1-3-16(17)18/h1-8,13,16H,9-12H2
InChIKeyFDMVUFYZTPBXQD-UHFFFAOYSA-N
XLogP1.31
TPSA87.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
(4-fluorophenyl)-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26181722
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730
(3-aminopyrazin-2-yl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 24596233
(3,6-dichloro-2-pyridinyl)-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 35605837
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
methyl 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoate
CID 4825564
(5-chlorothiophen-2-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 7921522
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one?
The IUPAC name of 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one (CID 78563528) is 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one.
What is the SMILES notation for 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one?
The canonical SMILES for 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one is O=C1C=C(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)C2C=CC=CC2=N1.
What is the InChIKey of 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one?
The InChIKey is FDMVUFYZTPBXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O4S/c21-14-5-7-15(8-6-14)29(27,28)24-11-9-23(10-12-24)20(26)17-13-19(25)22-18-4-2-1-3-16(17)18/h1-8,13,16H,9-12H2.
What are the key properties of 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one?
4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one has a molecular weight of 415.45 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]-4aH-quinolin-2-one is sourced from PubChem (CID 78563528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).