N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C27H24ClFN4O3S — CID 59635076

IUPACN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H24ClFN4O3S/c28-23-11-6-19(17-24(23)29)18-32-13-15-33(16-14-32)27(34)21-7-9-22(10-8-21)31-37(35,36)25-5-1-3-20-4-2-12-30-26(20)25/h1-12,17,31H,13-16,18H2
InChIKeyLVTOPACHWWHCBT-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.79
Rot. Bonds6

About N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 59635076) has the molecular formula C27H24ClFN4O3S and a molecular weight of 539.03 g/mol. Its IUPAC name is N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID59635076
Molecular FormulaC27H24ClFN4O3S
Molecular Weight539.03 g/mol
Exact Mass538.12
IUPAC NameN-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1
InChIInChI=1S/C27H24ClFN4O3S/c28-23-11-6-19(17-24(23)29)18-32-13-15-33(16-14-32)27(34)21-7-9-22(10-8-21)31-37(35,36)25-5-1-3-20-4-2-12-30-26(20)25/h1-12,17,31H,13-16,18H2
InChIKeyLVTOPACHWWHCBT-UHFFFAOYSA-N
XLogP4.79
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.03
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Mitapivat
CID 59634741
Losulazine
CID 54750
Piperazine, 1-((4-chlorophenyl)sulfonyl)-4-(4-((7-(trifluoromethyl)-4-quinolinyl)amino)benzoyl)-
CID 72349
N-benzyl-3-[(8-quinolinylsulfonyl)amino]benzamide
CID 993367
N-cyclohexyl-4-(quinolin-8-ylsulfonylamino)benzamide
CID 1287296
N-[4-(1-piperidinylcarbonyl)phenyl]-8-quinolinesulfonamide
CID 1295703
4-chloro-3-[(4-methylphenyl)sulfamoyl]-N-(pyridin-2-ylmethyl)benzamide
CID 2238533
4-chloro-N-(pyridin-2-ylmethyl)-3-[[2-(pyridin-2-ylmethylcarbamoyl)phenyl]sulfamoyl]benzamide
CID 2355891
N-[4-(4-methylpiperidine-1-carbonyl)phenyl]quinoline-8-sulfonamide
CID 2946654
N-(4-methylphenyl)-4-[(8-quinolinylsulfonyl)amino]benzamide
CID 3556203
N-(4-acetylphenyl)-1-quinolin-8-ylsulfonylpiperidine-4-carboxamide
CID 5307126
[4-(4-Chlorophenyl)piperazin-1-yl]-(1-quinolin-8-ylsulfonylpiperidin-4-yl)methanone
CID 5308706

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 59635076) is N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)N1CCN(Cc2ccc(Cl)c(F)c2)CC1.
What is the InChIKey of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LVTOPACHWWHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S/c28-23-11-6-19(17-24(23)29)18-32-13-15-33(16-14-32)27(34)21-7-9-22(10-8-21)31-37(35,36)25-5-1-3-20-4-2-12-30-26(20)25/h1-12,17,31H,13-16,18H2.
What are the key properties of N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 539.03 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).