2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C26H27N3O5S — CID 4619189

IUPAC2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C26H27N3O5S/c1-4-16-34-24-7-5-6-21(17-24)18-27-28-26(30)19-29(22-10-8-20(2)9-11-22)35(31,32)25-14-12-23(33-3)13-15-25/h4-15,17-18H,1,16,19H2,2-3H3,(H,28,30)
InChIKeyVZTMGZWOARBDCA-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.91
Rot. Bonds11

About 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 4619189) has the molecular formula C26H27N3O5S and a molecular weight of 493.59 g/mol. Its IUPAC name is 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID4619189
Molecular FormulaC26H27N3O5S
Molecular Weight493.59 g/mol
Exact Mass493.17
IUPAC Name2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1
InChIInChI=1S/C26H27N3O5S/c1-4-16-34-24-7-5-6-21(17-24)18-27-28-26(30)19-29(22-10-8-20(2)9-11-22)35(31,32)25-14-12-23(33-3)13-15-25/h4-15,17-18H,1,16,19H2,2-3H3,(H,28,30)
InChIKeyVZTMGZWOARBDCA-UHFFFAOYSA-N
XLogP3.91
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.91
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-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 28588222
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[(4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 2248201
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 92661778
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588719
2-(3-chloro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 126131461
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6178901
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877

Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 4619189) is 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(C=NNC(=O)CN(c2ccc(C)cc2)S(=O)(=O)c2ccc(OC)cc2)c1.
What is the InChIKey of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is VZTMGZWOARBDCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O5S/c1-4-16-34-24-7-5-6-21(17-24)18-27-28-26(30)19-29(22-10-8-20(2)9-11-22)35(31,32)25-14-12-23(33-3)13-15-25/h4-15,17-18H,1,16,19H2,2-3H3,(H,28,30).
What are the key properties of 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 493.59 g/mol, XLogP of 3.91, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 4619189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).