N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline

C34H32FN3O2S — CID 89187030

IUPACN-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline
SMILES[H]/N=C/C(C)(C)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H32FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20,23,36H,21-22H2,1-3H3/b36-23+
InChIKeyDGOGETHNLIDMMQ-GOJREDGKSA-N
MW565.71 g/mol
LogP7.58
Rot. Bonds9

About N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline

N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline (PubChem CID 89187030) has the molecular formula C34H32FN3O2S and a molecular weight of 565.71 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline
PubChem CID89187030
Molecular FormulaC34H32FN3O2S
Molecular Weight565.71 g/mol
Exact Mass565.22
IUPAC NameN-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline
SMILES[H]/N=C/C(C)(C)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIInChI=1S/C34H32FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20,23,36H,21-22H2,1-3H3/b36-23+
InChIKeyDGOGETHNLIDMMQ-GOJREDGKSA-N
XLogP7.58
TPSA74.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline 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-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline (CID 89187030) is N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline is [H]/N=C/C(C)(C)c1cc(-c2cccc(CN(Cc3ccc(F)cc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline?
The InChIKey is DGOGETHNLIDMMQ-GOJREDGKSA-N. The full InChI is InChI=1S/C34H32FN3O2S/c1-34(2,23-36)28-19-27-8-5-17-37-33(27)32(20-28)26-7-4-6-25(18-26)22-38(21-24-9-11-29(35)12-10-24)30-13-15-31(16-14-30)41(3,39)40/h4-20,23,36H,21-22H2,1-3H3/b36-23+.
What are the key properties of N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline?
N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline has a molecular weight of 565.71 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N-[[3-[6-(1-imino-2-methylpropan-2-yl)quinolin-8-yl]phenyl]methyl]-4-methylsulfonylaniline is sourced from PubChem (CID 89187030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).