N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C28H26F2N4O3S — CID 57410689

IUPACN-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H26F2N4O3S/c1-19-17-33(18-20-14-23(29)16-24(30)15-20)12-13-34(19)28(35)22-7-9-25(10-8-22)32-38(36,37)26-6-2-4-21-5-3-11-31-27(21)26/h2-11,14-16,19,32H,12-13,17-18H2,1H3/t19-/m0/s1
InChIKeyPDLHRKLHUXASSF-IBGZPJMESA-N
MW536.60 g/mol
LogP4.66
Rot. Bonds6

About N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 57410689) has the molecular formula C28H26F2N4O3S and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID57410689
Molecular FormulaC28H26F2N4O3S
Molecular Weight536.60 g/mol
Exact Mass536.17
IUPAC NameN-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESC[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIInChI=1S/C28H26F2N4O3S/c1-19-17-33(18-20-14-23(29)16-24(30)15-20)12-13-34(19)28(35)22-7-9-25(10-8-22)32-38(36,37)26-6-2-4-21-5-3-11-31-27(21)26/h2-11,14-16,19,32H,12-13,17-18H2,1H3/t19-/m0/s1
InChIKeyPDLHRKLHUXASSF-IBGZPJMESA-N
XLogP4.66
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 57410689) is N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is C[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.
What is the InChIKey of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is PDLHRKLHUXASSF-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26F2N4O3S/c1-19-17-33(18-20-14-23(29)16-24(30)15-20)12-13-34(19)28(35)22-7-9-25(10-8-22)32-38(36,37)26-6-2-4-21-5-3-11-31-27(21)26/h2-11,14-16,19,32H,12-13,17-18H2,1H3/t19-/m0/s1.
What are the key properties of N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 536.60 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 57410689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).