N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide

C28H24F2N4O3S — CID 170075085

IUPACN-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2ccc(NS(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C28H24F2N4O3S/c29-22-9-6-19(7-10-22)17-26(35)33-13-15-34(16-14-33)28(36)21-8-11-24(23(30)18-21)32-38(37)25-5-1-3-20-4-2-12-31-27(20)25/h1-12,18,32H,13-17H2
InChIKeyNEDZHHARUJYQNL-UHFFFAOYSA-N
MW534.59 g/mol
LogP4.17
Rot. Bonds6

About N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide

N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (PubChem CID 170075085) has the molecular formula C28H24F2N4O3S and a molecular weight of 534.59 g/mol. Its IUPAC name is N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.

Molecular Properties

Compound NameN-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
PubChem CID170075085
Molecular FormulaC28H24F2N4O3S
Molecular Weight534.59 g/mol
Exact Mass534.15
IUPAC NameN-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
SMILESO=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2ccc(NS(=O)c3cccc4cccnc34)c(F)c2)CC1
InChIInChI=1S/C28H24F2N4O3S/c29-22-9-6-19(7-10-22)17-26(35)33-13-15-34(16-14-33)28(36)21-8-11-24(23(30)18-21)32-38(37)25-5-1-3-20-4-2-12-31-27(20)25/h1-12,18,32H,13-17H2
InChIKeyNEDZHHARUJYQNL-UHFFFAOYSA-N
XLogP4.17
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide with MolForge

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Related Compounds

N-[4-[4-[2-(4-fluorophenyl)acetyl]-1,4-diazepane-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634993
N-[2-(1,1-difluoroethyl)-4-[4-(2-methylpyridine-3-carbonyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 121290882
[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
N-[2-methyl-4-[4-[[4-(trifluoromethyl)-3-pyridinyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 129043270
N-[4-[4-(3-chloropyridine-4-carbonyl)piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfinamide
CID 166664137
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
1-[4-(3-bromobenzoyl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 55656852
N-[2-fluoro-4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635310
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
N-[4-(4-benzyl-1,4-diazepane-1-carbonyl)-2-fluorophenyl]quinoline-8-sulfonamide
CID 67504796

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The IUPAC name of N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide (CID 170075085) is N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide.
What is the SMILES notation for N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The canonical SMILES for N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is O=C(Cc1ccc(F)cc1)N1CCN(C(=O)c2ccc(NS(=O)c3cccc4cccnc34)c(F)c2)CC1.
What is the InChIKey of N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
The InChIKey is NEDZHHARUJYQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O3S/c29-22-9-6-19(7-10-22)17-26(35)33-13-15-34(16-14-33)28(36)21-8-11-24(23(30)18-21)32-38(37)25-5-1-3-20-4-2-12-31-27(20)25/h1-12,18,32H,13-17H2.
What are the key properties of N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide?
N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide has a molecular weight of 534.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide is sourced from PubChem (CID 170075085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).