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

C28H26ClFN4O3S — CID 57410447

IUPACN-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(Cc2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H26ClFN4O3S/c1-19-17-33(18-20-7-12-24(29)25(30)16-20)14-15-34(19)28(35)22-8-10-23(11-9-22)32-38(36,37)26-6-2-4-21-5-3-13-31-27(21)26/h2-13,16,19,32H,14-15,17-18H2,1H3/t19-/m1/s1
InChIKeyLAXPKCXKWHYNOS-LJQANCHMSA-N
MW553.06 g/mol
LogP5.17
Rot. Bonds6

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

N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57410447) has the molecular formula C28H26ClFN4O3S and a molecular weight of 553.06 g/mol. Its IUPAC name is N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57410447
Molecular FormulaC28H26ClFN4O3S
Molecular Weight553.06 g/mol
Exact Mass552.14
IUPAC NameN-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@@H]1CN(Cc2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H26ClFN4O3S/c1-19-17-33(18-20-7-12-24(29)25(30)16-20)14-15-34(19)28(35)22-8-10-23(11-9-22)32-38(36,37)26-6-2-4-21-5-3-13-31-27(21)26/h2-13,16,19,32H,14-15,17-18H2,1H3/t19-/m1/s1
InChIKeyLAXPKCXKWHYNOS-LJQANCHMSA-N
XLogP5.17
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 ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57410447) is N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@@H]1CN(Cc2ccc(Cl)c(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is LAXPKCXKWHYNOS-LJQANCHMSA-N. The full InChI is InChI=1S/C28H26ClFN4O3S/c1-19-17-33(18-20-7-12-24(29)25(30)16-20)14-15-34(19)28(35)22-8-10-23(11-9-22)32-38(36,37)26-6-2-4-21-5-3-13-31-27(21)26/h2-13,16,19,32H,14-15,17-18H2,1H3/t19-/m1/s1.
What are the key properties of N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 553.06 g/mol, XLogP of 5.17, 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-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).