N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

C26H29N3O5S — CID 3274106

IUPACN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H29N3O5S/c1-18-6-13-23(14-7-18)35(31,32)29(3)17-20-8-10-21(11-9-20)26(30)28-27-19(2)22-12-15-24(33-4)25(16-22)34-5/h6-16H,17H2,1-5H3,(H,28,30)
InChIKeyHABDFMOHFOOTPF-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.99
Rot. Bonds9

About N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide

N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (PubChem CID 3274106) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
PubChem CID3274106
Molecular FormulaC26H29N3O5S
Molecular Weight495.60 g/mol
Exact Mass495.18
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
SMILESCOc1ccc(C(C)=NNC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC
InChIInChI=1S/C26H29N3O5S/c1-18-6-13-23(14-7-18)35(31,32)29(3)17-20-8-10-21(11-9-20)26(30)28-27-19(2)22-12-15-24(33-4)25(16-22)34-5/h6-16H,17H2,1-5H3,(H,28,30)
InChIKeyHABDFMOHFOOTPF-UHFFFAOYSA-N
XLogP3.99
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-methylphenyl)sulfonylamino]methyl]-N-[1-(4-methylphenyl)ethylideneamino]benzamide
CID 3937488
N-[1-(4-tert-butylphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 5039387
4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-N-[(Z)-1-pyridin-4-ylethylideneamino]benzamide
CID 6088841
N-[1-(furan-2-yl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 4566599
N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide
CID 135548619
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]benzamide
CID 28588318
4-[benzenesulfonyl(methyl)amino]-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4562303
4-[[N-(benzenesulfonyl)-3-chloro-2-methylanilino]methyl]-N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 98093167
3,4-dimethoxy-N-[2-[methyl-(4-methylphenyl)sulfonylamino]ethyl]benzamide
CID 110602545
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 3543843
N-[(Z)-1-(3,4-dimethoxyphenyl)ethylideneamino]-4-methylbenzenesulfonamide
CID 6173114
4-bromo-N-[1-(3,4-dimethoxyphenyl)ethylideneamino]benzamide
CID 4085100

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide (CID 3274106) is N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is COc1ccc(C(C)=NNC(=O)c2ccc(CN(C)S(=O)(=O)c3ccc(C)cc3)cc2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
The InChIKey is HABDFMOHFOOTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-18-6-13-23(14-7-18)35(31,32)29(3)17-20-8-10-21(11-9-20)26(30)28-27-19(2)22-12-15-24(33-4)25(16-22)34-5/h6-16H,17H2,1-5H3,(H,28,30).
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide?
N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide has a molecular weight of 495.60 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethylideneamino]-4-[[methyl-(4-methylphenyl)sulfonylamino]methyl]benzamide is sourced from PubChem (CID 3274106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).