N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline

C29H32ClFN4S — CID 142489000

IUPACN-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline
SMILESC=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC
InChIInChI=1S/C29H32ClFN4S/c1-3-20-15-22(16-23(29(20)32-2)18-33-19-34-24-9-5-4-6-10-24)21-13-14-27(26(31)17-21)35-36-28-12-8-7-11-25(28)30/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3/b33-18-
InChIKeyNJAPJMWVVBIUJX-OHUYPAJKSA-N
MW523.12 g/mol
LogP8.46
Rot. Bonds10

About N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline

N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline (PubChem CID 142489000) has the molecular formula C29H32ClFN4S and a molecular weight of 523.12 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline
PubChem CID142489000
Molecular FormulaC29H32ClFN4S
Molecular Weight523.12 g/mol
Exact Mass522.20
IUPAC NameN-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline
SMILESC=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC
InChIInChI=1S/C29H32ClFN4S/c1-3-20-15-22(16-23(29(20)32-2)18-33-19-34-24-9-5-4-6-10-24)21-13-14-27(26(31)17-21)35-36-28-12-8-7-11-25(28)30/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3/b33-18-
InChIKeyNJAPJMWVVBIUJX-OHUYPAJKSA-N
XLogP8.46
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.12
LogP ≤ 58.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline?
The IUPAC name of N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline (CID 142489000) is N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline.
What is the SMILES notation for N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline?
The canonical SMILES for N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline is C=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC.
What is the InChIKey of N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline?
The InChIKey is NJAPJMWVVBIUJX-OHUYPAJKSA-N. The full InChI is InChI=1S/C29H32ClFN4S/c1-3-20-15-22(16-23(29(20)32-2)18-33-19-34-24-9-5-4-6-10-24)21-13-14-27(26(31)17-21)35-36-28-12-8-7-11-25(28)30/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3/b33-18-.
What are the key properties of N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline?
N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline has a molecular weight of 523.12 g/mol, XLogP of 8.46, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline is sourced from PubChem (CID 142489000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).