N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide

C22H21ClN2O3S — CID 110517782

IUPACN-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)c(C)c1
InChIInChI=1S/C22H21ClN2O3S/c1-16-6-11-22(17(2)12-16)29(26,27)25-24-14-19-4-3-5-21(13-19)28-15-18-7-9-20(23)10-8-18/h3-14,25H,15H2,1-2H3/b24-14+
InChIKeyPREGIFMASHOVBI-ZVHZXABRSA-N
MW428.94 g/mol
LogP4.85
Rot. Bonds7

About N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide

N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide (PubChem CID 110517782) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide
PubChem CID110517782
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC NameN-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)c(C)c1
InChIInChI=1S/C22H21ClN2O3S/c1-16-6-11-22(17(2)12-16)29(26,27)25-24-14-19-4-3-5-21(13-19)28-15-18-7-9-20(23)10-8-18/h3-14,25H,15H2,1-2H3/b24-14+
InChIKeyPREGIFMASHOVBI-ZVHZXABRSA-N
XLogP4.85
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.94
LogP ≤ 54.85
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

N-[(E)-(3-ethoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517904
N-[(E)-(3-butoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517879
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517919
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-fluorobenzenesulfonamide
CID 27525501
N'-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(2,4-dimethylphenyl)oxamide
CID 19659884
N-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 4081735
[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]urea
CID 900224
N'-[[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 3715481
N-[(E)-(4-ethoxyphenyl)methylideneamino]-2,4-dimethylbenzenesulfonamide
CID 110517753
N-[(E)-(3-methoxyphenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6892732
N-[(E)-(4-chlorophenyl)methylideneamino]-2,5-dimethylbenzenesulfonamide
CID 6906878
1-[(Z)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methylthiourea
CID 6025568

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide (CID 110517782) is N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N/N=C/c2cccc(OCc3ccc(Cl)cc3)c2)c(C)c1.
What is the InChIKey of N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide?
The InChIKey is PREGIFMASHOVBI-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-16-6-11-22(17(2)12-16)29(26,27)25-24-14-19-4-3-5-21(13-19)28-15-18-7-9-20(23)10-8-18/h3-14,25H,15H2,1-2H3/b24-14+.
What are the key properties of N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide?
N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide has a molecular weight of 428.94 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-2,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 110517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).