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

C27H24ClFN4O3S — CID 59635072

IUPACN-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H24ClFN4O3S/c28-22-9-6-19(7-10-22)18-32-13-15-33(16-14-32)27(34)21-8-11-24(23(29)17-21)31-37(35,36)25-5-1-3-20-4-2-12-30-26(20)25/h1-12,17,31H,13-16,18H2
InChIKeyVEBMCCSUIQDKOV-UHFFFAOYSA-N
MW539.03 g/mol
LogP4.79
Rot. Bonds6

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

N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide (PubChem CID 59635072) has the molecular formula C27H24ClFN4O3S and a molecular weight of 539.03 g/mol. Its IUPAC name is N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
PubChem CID59635072
Molecular FormulaC27H24ClFN4O3S
Molecular Weight539.03 g/mol
Exact Mass538.12
IUPAC NameN-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
SMILESO=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C27H24ClFN4O3S/c28-22-9-6-19(7-10-22)18-32-13-15-33(16-14-32)27(34)21-8-11-24(23(29)17-21)31-37(35,36)25-5-1-3-20-4-2-12-30-26(20)25/h1-12,17,31H,13-16,18H2
InChIKeyVEBMCCSUIQDKOV-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide (CID 59635072) is N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide is O=C(c1ccc(NS(=O)(=O)c2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
The InChIKey is VEBMCCSUIQDKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN4O3S/c28-22-9-6-19(7-10-22)18-32-13-15-33(16-14-32)27(34)21-8-11-24(23(29)17-21)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-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]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-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).