N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide

C22H19N3O3S — CID 163215520

IUPACN-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2ccccc2C#N)c(C=NNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H19N3O3S/c1-16-7-10-20(11-8-16)29(26,27)25-24-15-18-13-19(28-2)9-12-22(18)21-6-4-3-5-17(21)14-23/h3-13,15,25H,1-2H3
InChIKeyJZMSFOMDCDXAQI-UHFFFAOYSA-N
MW405.48 g/mol
LogP3.85
Rot. Bonds6

About N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide

N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide (PubChem CID 163215520) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
PubChem CID163215520
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC NameN-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide
SMILESCOc1ccc(-c2ccccc2C#N)c(C=NNS(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C22H19N3O3S/c1-16-7-10-20(11-8-16)29(26,27)25-24-15-18-13-19(28-2)9-12-22(18)21-6-4-3-5-17(21)14-23/h3-13,15,25H,1-2H3
InChIKeyJZMSFOMDCDXAQI-UHFFFAOYSA-N
XLogP3.85
TPSA91.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-ethoxy-5-methoxyphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 3991034
N-[(Z)-(5-methoxy-1H-indol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 136717924
N-[(E)-(2-chloro-5-methoxyphenyl)methylideneamino]benzenesulfonamide
CID 25169959
N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 6908544
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-3,4-dimethylbenzenesulfonamide
CID 110517257
N-[(5-methoxy-1,2-dimethylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3388041
N-[(2-iodophenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 4113219
N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]-4-ethoxybenzenesulfonamide
CID 110516755
N-(5-methoxy-2-phenylphenyl)-4-methylbenzenesulfonamide
CID 169370137
N-[(1-benzyl-5-methoxy-2-methylindol-3-yl)methylideneamino]-4-methylbenzenesulfonamide
CID 3550223
3,4-dichloro-N-[(E)-(2,5-dimethoxyphenyl)methylideneamino]benzenesulfonamide
CID 110516191
N-[(2-fluoro-4-methylphenyl)methylideneamino]-4-methylbenzenesulfonamide
CID 174212459

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
The IUPAC name of N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide (CID 163215520) is N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide is COc1ccc(-c2ccccc2C#N)c(C=NNS(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
The InChIKey is JZMSFOMDCDXAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-16-7-10-20(11-8-16)29(26,27)25-24-15-18-13-19(28-2)9-12-22(18)21-6-4-3-5-17(21)14-23/h3-13,15,25H,1-2H3.
What are the key properties of N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide?
N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide has a molecular weight of 405.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-cyanophenyl)-5-methoxyphenyl]methylideneamino]-4-methylbenzenesulfonamide is sourced from PubChem (CID 163215520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).