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

C28H26ClFN4O3S — CID 59635179

IUPACN-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H26ClFN4O3S/c1-19-16-21(28(35)34-14-12-33(13-15-34)18-22-7-9-23(29)17-24(22)30)8-10-25(19)32-38(36,37)26-6-2-4-20-5-3-11-31-27(20)26/h2-11,16-17,32H,12-15,18H2,1H3
InChIKeyPEJHRKJTNWZKDB-UHFFFAOYSA-N
MW553.06 g/mol
LogP5.09
Rot. Bonds6

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

N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (PubChem CID 59635179) has the molecular formula C28H26ClFN4O3S and a molecular weight of 553.06 g/mol. Its IUPAC name is N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
PubChem CID59635179
Molecular FormulaC28H26ClFN4O3S
Molecular Weight553.06 g/mol
Exact Mass552.14
IUPAC NameN-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide
SMILESCc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C28H26ClFN4O3S/c1-19-16-21(28(35)34-14-12-33(13-15-34)18-22-7-9-23(29)17-24(22)30)8-10-25(19)32-38(36,37)26-6-2-4-20-5-3-11-31-27(20)26/h2-11,16-17,32H,12-15,18H2,1H3
InChIKeyPEJHRKJTNWZKDB-UHFFFAOYSA-N
XLogP5.09
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 55.09
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-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide (CID 59635179) is N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is Cc1cc(C(=O)N2CCN(Cc3ccc(Cl)cc3F)CC2)ccc1NS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
The InChIKey is PEJHRKJTNWZKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O3S/c1-19-16-21(28(35)34-14-12-33(13-15-34)18-22-7-9-23(29)17-24(22)30)8-10-25(19)32-38(36,37)26-6-2-4-20-5-3-11-31-27(20)26/h2-11,16-17,32H,12-15,18H2,1H3.
What are the key properties of N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide?
N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide has a molecular weight of 553.06 g/mol, XLogP of 5.09, 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-2-fluorophenyl)methyl]piperazine-1-carbonyl]-2-methylphenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 59635179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).