N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide

C15H12BrF3N2O3S — CID 165180286

IUPACN-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(Br)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C15H12BrF3N2O3S/c1-10-2-5-12(6-3-10)25(22,23)21-20-9-11-4-7-13(16)14(8-11)24-15(17,18)19/h2-9,21H,1H3
InChIKeyYAULGPUXSXIFDK-UHFFFAOYSA-N
MW437.24 g/mol
LogP3.97
Rot. Bonds5

About N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 165180286) has the molecular formula C15H12BrF3N2O3S and a molecular weight of 437.24 g/mol. Its IUPAC name is N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID165180286
Molecular FormulaC15H12BrF3N2O3S
Molecular Weight437.24 g/mol
Exact Mass435.97
IUPAC NameN-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NN=Cc2ccc(Br)c(OC(F)(F)F)c2)cc1
InChIInChI=1S/C15H12BrF3N2O3S/c1-10-2-5-12(6-3-10)25(22,23)21-20-9-11-4-7-13(16)14(8-11)24-15(17,18)19/h2-9,21H,1H3
InChIKeyYAULGPUXSXIFDK-UHFFFAOYSA-N
XLogP3.97
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.24
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]benzenesulfonamide
CID 129072059
4-methyl-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]benzenesulfonamide
CID 7028589
N-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 1369575
N-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 136849979
N-[(4-fluoro-3-phenoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 138455349
N-[(E)-(3-chloro-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6872847
N-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 5415311
N-[(2-bromo-4-fluorophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 171034814
N-[(Z)-(3-hydroxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6042730
N-[(Z)-(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 6134725
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 9073657
N-[(Z)-(4-methylphenyl)methylideneamino]benzenesulfonamide
CID 5387407

Frequently Asked Questions

What is the IUPAC name of N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 165180286) is N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NN=Cc2ccc(Br)c(OC(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is YAULGPUXSXIFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrF3N2O3S/c1-10-2-5-12(6-3-10)25(22,23)21-20-9-11-4-7-13(16)14(8-11)24-15(17,18)19/h2-9,21H,1H3.
What are the key properties of N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 437.24 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-bromo-3-(trifluoromethoxy)phenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 165180286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).