N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide

C27H23ClF2N4O3S — CID 59635117

IUPACN-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C27H23ClF2N4O3S/c28-21-15-18(6-8-22(21)29)17-33-11-13-34(14-12-33)27(35)20-7-9-24(23(30)16-20)32-38(36,37)25-5-1-3-19-4-2-10-31-26(19)25/h1-10,15-16,32H,11-14,17H2
InChIKeyJYBIFYUSTSDCMT-UHFFFAOYSA-N
MW557.02 g/mol
LogP4.93
Rot. Bonds6

About N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide

N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide (PubChem CID 59635117) has the molecular formula C27H23ClF2N4O3S and a molecular weight of 557.02 g/mol. Its IUPAC name is N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
PubChem CID59635117
Molecular FormulaC27H23ClF2N4O3S
Molecular Weight557.02 g/mol
Exact Mass556.11
IUPAC NameN-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C27H23ClF2N4O3S/c28-21-15-18(6-8-22(21)29)17-33-11-13-34(14-12-33)27(35)20-7-9-24(23(30)16-20)32-38(36,37)25-5-1-3-19-4-2-10-31-26(19)25/h1-10,15-16,32H,11-14,17H2
InChIKeyJYBIFYUSTSDCMT-UHFFFAOYSA-N
XLogP4.93
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.02
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide (CID 59635117) is N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The InChIKey is JYBIFYUSTSDCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF2N4O3S/c28-21-15-18(6-8-22(21)29)17-33-11-13-34(14-12-33)27(35)20-7-9-24(23(30)16-20)32-38(36,37)25-5-1-3-19-4-2-10-31-26(19)25/h1-10,15-16,32H,11-14,17H2.
What are the key properties of N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide has a molecular weight of 557.02 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).