[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

C27H23F3N4OS — CID 121290744

IUPAC[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H23F3N4OS/c28-21-8-6-20(22(29)16-21)17-33-11-13-34(14-12-33)27(35)19-7-9-24(23(30)15-19)32-36-25-5-1-3-18-4-2-10-31-26(18)25/h1-10,15-16,32H,11-14,17H2
InChIKeyWGJRMMVBAJPAKQ-UHFFFAOYSA-N
MW508.57 g/mol
LogP5.73
Rot. Bonds6

About [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone

[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (PubChem CID 121290744) has the molecular formula C27H23F3N4OS and a molecular weight of 508.57 g/mol. Its IUPAC name is [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
PubChem CID121290744
Molecular FormulaC27H23F3N4OS
Molecular Weight508.57 g/mol
Exact Mass508.15
IUPAC Name[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
SMILESO=C(c1ccc(NSc2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C27H23F3N4OS/c28-21-8-6-20(22(29)16-21)17-33-11-13-34(14-12-33)27(35)19-7-9-24(23(30)15-19)32-36-25-5-1-3-18-4-2-10-31-26(18)25/h1-10,15-16,32H,11-14,17H2
InChIKeyWGJRMMVBAJPAKQ-UHFFFAOYSA-N
XLogP5.73
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-difluorobenzoyl)piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042836
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290739
[4-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545226
[4-[(3-chloro-4-pyridinyl)methyl]piperazin-1-yl]-[3-methoxy-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545315
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[3-ethynyl-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 134545364
N-[2-fluoro-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 67505097
[4-[(5-chloro-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 146321630
N-[4-[4-[(3,5-dichlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 59634800
[3-chloro-4-(quinolin-8-ylsulfanylamino)phenyl]-[4-(pyridine-2-carbonyl)piperazin-1-yl]methanone
CID 129042634
[4-(pyridin-3-ylmethyl)piperazin-1-yl]-[4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 129042737
N-[2-fluoro-4-[4-[2-(4-fluorophenyl)acetyl]piperazine-1-carbonyl]phenyl]quinoline-8-sulfinamide
CID 170075085
N-[4-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]quinoline-8-sulfonamide
CID 67505065

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The IUPAC name of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone (CID 121290744) is [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone.
What is the SMILES notation for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The canonical SMILES for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is O=C(c1ccc(NSc2cccc3cccnc23)c(F)c1)N1CCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
The InChIKey is WGJRMMVBAJPAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4OS/c28-21-8-6-20(22(29)16-21)17-33-11-13-34(14-12-33)27(35)19-7-9-24(23(30)15-19)32-36-25-5-1-3-18-4-2-10-31-26(18)25/h1-10,15-16,32H,11-14,17H2.
What are the key properties of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone?
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone has a molecular weight of 508.57 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone is sourced from PubChem (CID 121290744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).