[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

C59H56ClF4N7O6S2 — CID 159273339

IUPAC[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1Cl
InChIInChI=1S/C30H30F2N4O3S.C29H26ClF2N3O3S/c1-20(2)27-19-35(18-21-15-24(31)17-25(32)16-21)13-14-36(27)30(37)23-8-10-26(11-9-23)34-40(38,39)28-7-3-5-22-6-4-12-33-29(22)28;1-19-16-34(17-21-12-23(31)15-24(32)13-21)10-11-35(19)29(36)25-8-7-20(14-26(25)30)18-39(37,38)27-6-2-4-22-5-3-9-33-28(22)27/h3-12,15-17,20,27,34H,13-14,18-19H2,1-2H3;2-9,12-15,19H,10-11,16-18H2,1H3/t27-;19-/m10/s1
InChIKeyKXZIDMCYSTYJOP-XKMQLOJJSA-N
MW1134.72 g/mol
LogP10.78
Rot. Bonds13

About [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide

[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (PubChem CID 159273339) has the molecular formula C59H56ClF4N7O6S2 and a molecular weight of 1134.72 g/mol. Its IUPAC name is [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.

Molecular Properties

Compound Name[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
PubChem CID159273339
Molecular FormulaC59H56ClF4N7O6S2
Molecular Weight1134.72 g/mol
Exact Mass1133.34
IUPAC Name[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
SMILESCC(C)[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1Cl
InChIInChI=1S/C30H30F2N4O3S.C29H26ClF2N3O3S/c1-20(2)27-19-35(18-21-15-24(31)17-25(32)16-21)13-14-36(27)30(37)23-8-10-26(11-9-23)34-40(38,39)28-7-3-5-22-6-4-12-33-29(22)28;1-19-16-34(17-21-12-23(31)15-24(32)13-21)10-11-35(19)29(36)25-8-7-20(14-26(25)30)18-39(37,38)27-6-2-4-22-5-3-9-33-28(22)27/h3-12,15-17,20,27,34H,13-14,18-19H2,1-2H3;2-9,12-15,19H,10-11,16-18H2,1H3/t27-;19-/m10/s1
InChIKeyKXZIDMCYSTYJOP-XKMQLOJJSA-N
XLogP10.78
TPSA153.19 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001134.72
LogP ≤ 510.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-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

Related Compounds

N-[4-[4-(4-chloro-2,5-difluorobenzoyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 49853973
N-[4-[(2R)-4-[(4-chloro-3-fluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57410447
N-[4-[(2S)-4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57411400
N-[3-chloro-4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 57411636
N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59634747
[4-[(4-Chloro-2-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfonylmethyl)phenyl]methanone
CID 59634795
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
N-[4-[4-[(2,4-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634936
N-[4-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59635072
N-[4-[4-[(4-chloro-3-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635076
N-[4-[4-[(3-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59635117
N-[4-[4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 59635125

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The IUPAC name of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide (CID 159273339) is [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide.
What is the SMILES notation for [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The canonical SMILES for [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is CC(C)[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1.C[C@H]1CN(Cc2cc(F)cc(F)c2)CCN1C(=O)c1ccc(CS(=O)(=O)c2cccc3cccnc23)cc1Cl.
What is the InChIKey of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
The InChIKey is KXZIDMCYSTYJOP-XKMQLOJJSA-N. The full InChI is InChI=1S/C30H30F2N4O3S.C29H26ClF2N3O3S/c1-20(2)27-19-35(18-21-15-24(31)17-25(32)16-21)13-14-36(27)30(37)23-8-10-26(11-9-23)34-40(38,39)28-7-3-5-22-6-4-12-33-29(22)28;1-19-16-34(17-21-12-23(31)15-24(32)13-21)10-11-35(19)29(36)25-8-7-20(14-26(25)30)18-39(37,38)27-6-2-4-22-5-3-9-33-28(22)27/h3-12,15-17,20,27,34H,13-14,18-19H2,1-2H3;2-9,12-15,19H,10-11,16-18H2,1H3/t27-;19-/m10/s1.
What are the key properties of [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide?
[2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide has a molecular weight of 1134.72 g/mol, XLogP of 10.78, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(quinolin-8-ylsulfonylmethyl)phenyl]-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-methylpiperazin-1-yl]methanone;N-[4-[(2S)-4-[(3,5-difluorophenyl)methyl]-2-propan-2-ylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide is sourced from PubChem (CID 159273339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).