N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H27FN4O3S — CID 57405266

IUPACN-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H27FN4O3S/c1-20-18-32(19-21-7-11-24(29)12-8-21)16-17-33(20)28(34)23-9-13-25(14-10-23)31-37(35,36)26-6-2-4-22-5-3-15-30-27(22)26/h2-15,20,31H,16-19H2,1H3/t20-/m1/s1
InChIKeyFMHGTHZQDVSDAJ-HXUWFJFHSA-N
MW518.61 g/mol
LogP4.52
Rot. Bonds6

About N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57405266) has the molecular formula C28H27FN4O3S and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57405266
Molecular FormulaC28H27FN4O3S
Molecular Weight518.61 g/mol
Exact Mass518.18
IUPAC NameN-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H27FN4O3S/c1-20-18-32(19-21-7-11-24(29)12-8-21)16-17-33(20)28(34)23-9-13-25(14-10-23)31-37(35,36)26-6-2-4-22-5-3-15-30-27(22)26/h2-15,20,31H,16-19H2,1H3/t20-/m1/s1
InChIKeyFMHGTHZQDVSDAJ-HXUWFJFHSA-N
XLogP4.52
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mitapivat
CID 59634741
Mitapivat Sulfate
CID 134693700
N-(4-{[4-(Pyrazin-2-Yl)piperazin-1-Yl]carbonyl}phenyl)quinoline-8-Sulfonamide
CID 49854919
Losulazine
CID 54750
N-[5-(dimethylsulfamoyl)-2-methylphenyl]-2-pyridin-4-ylquinoline-4-carboxamide
CID 4877448
[4-(2-Fluorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-3-yl)methanone
CID 5308986
N-[2-(azepan-1-yl)ethyl]-4-[(quinolin-8-ylsulfonylamino)methyl]cyclohexane-1-carboxamide
CID 5309973
N-[(1S)-1-phenylpropyl]-2-(quinolin-8-ylsulfonylamino)benzamide
CID 9889729
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-6-sulfonamide
CID 10218368
N-[1-[2-fluoro-4-(2-methylsulfonylphenyl)phenyl]-2-oxopiperidin-3-yl]quinoline-3-sulfonamide
CID 10289690
N-[4-(3-benzyl-3-hydroxyazetidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 57383377
4-[4-(prop-2-enoylamino)piperidin-1-yl]sulfonyl-N-(2-quinolin-7-ylethyl)benzamide
CID 71449439

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57405266) is N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@@H]1CN(Cc2ccc(F)cc2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is FMHGTHZQDVSDAJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H27FN4O3S/c1-20-18-32(19-21-7-11-24(29)12-8-21)16-17-33(20)28(34)23-9-13-25(14-10-23)31-37(35,36)26-6-2-4-22-5-3-15-30-27(22)26/h2-15,20,31H,16-19H2,1H3/t20-/m1/s1.
What are the key properties of N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 518.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57405266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).