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

C33H41ClFN5S — CID 142488999

IUPACN-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine
SMILESC1CCNC1.C=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC
InChIInChI=1S/C29H32ClFN4S.C4H9N/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;1-2-4-5-3-1/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3;5H,1-4H2/b33-18-;
InChIKeyYCPHPRQBGGSYKC-OAKTXRMJSA-N
MW594.24 g/mol
LogP8.83
Rot. Bonds10

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

N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine (PubChem CID 142488999) has the molecular formula C33H41ClFN5S and a molecular weight of 594.24 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine
PubChem CID142488999
Molecular FormulaC33H41ClFN5S
Molecular Weight594.24 g/mol
Exact Mass593.28
IUPAC NameN-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine
SMILESC1CCNC1.C=Nc1c(/C=N\CNC2CCCCC2)cc(-c2ccc(NSc3ccccc3Cl)c(F)c2)cc1CC
InChIInChI=1S/C29H32ClFN4S.C4H9N/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;1-2-4-5-3-1/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3;5H,1-4H2/b33-18-;
InChIKeyYCPHPRQBGGSYKC-OAKTXRMJSA-N
XLogP8.83
TPSA60.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.24
LogP ≤ 58.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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;pyrrolidine?
The IUPAC name of N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine (CID 142488999) is N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine.
What is the SMILES notation for N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine?
The canonical SMILES for N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine is C1CCNC1.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;pyrrolidine?
The InChIKey is YCPHPRQBGGSYKC-OAKTXRMJSA-N. The full InChI is InChI=1S/C29H32ClFN4S.C4H9N/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;1-2-4-5-3-1/h7-8,11-18,24,34-35H,2-6,9-10,19H2,1H3;5H,1-4H2/b33-18-;.
What are the key properties of N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine?
N-(2-chlorophenyl)sulfanyl-4-[3-[(Z)-(cyclohexylamino)methyliminomethyl]-5-ethyl-4-(methylideneamino)phenyl]-2-fluoroaniline;pyrrolidine has a molecular weight of 594.24 g/mol, XLogP of 8.83, 10 rotatable bonds, 3 hydrogen bond donors, and 6 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;pyrrolidine is sourced from PubChem (CID 142488999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).