2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

C26H27N3O5S — CID 92511510

IUPAC2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-3-16-34-24-15-14-22(17-25(24)33-2)18-27-28-26(30)20-29(19-21-10-6-4-7-11-21)35(31,32)23-12-8-5-9-13-23/h3-15,17-18H,1,16,19-20H2,2H3,(H,28,30)/b27-18-
InChIKeyMNESAOCPSQZYNT-IMRQLAEWSA-N
MW493.59 g/mol
LogP3.60
Rot. Bonds12

About 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide

2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 92511510) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID92511510
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C26H27N3O5S/c1-3-16-34-24-15-14-22(17-25(24)33-2)18-27-28-26(30)20-29(19-21-10-6-4-7-11-21)35(31,32)23-12-8-5-9-13-23/h3-15,17-18H,1,16,19-20H2,2H3,(H,28,30)/b27-18-
InChIKeyMNESAOCPSQZYNT-IMRQLAEWSA-N
XLogP3.60
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 98093714
N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-3-phenylpropanamide
CID 126126513
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 3130101
2-[benzyl-(2,5-dichlorophenyl)sulfonylamino]-N-[(Z)-(4-ethoxy-3-methoxyphenyl)methylideneamino]acetamide
CID 126116889
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135905561
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016
2-[N-(benzenesulfonyl)-2-chloro-5-(trifluoromethyl)anilino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6067105
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126132550

Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 92511510) is 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1ccc(/C=N\NC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is MNESAOCPSQZYNT-IMRQLAEWSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-3-16-34-24-15-14-22(17-25(24)33-2)18-27-28-26(30)20-29(19-21-10-6-4-7-11-21)35(31,32)23-12-8-5-9-13-23/h3-15,17-18H,1,16,19-20H2,2H3,(H,28,30)/b27-18-.
What are the key properties of 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 92511510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).