2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

C27H29N3O4S — CID 28588222

IUPAC2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H29N3O4S/c1-5-15-34-25-8-6-7-23(17-25)18-28-29-27(31)19-30(24-12-11-21(3)22(4)16-24)35(32,33)26-13-9-20(2)10-14-26/h5-14,16-18H,1,15,19H2,2-4H3,(H,29,31)/b28-18-
InChIKeyBEONIKCSMGWKAL-VEILYXNESA-N
MW491.61 g/mol
LogP4.52
Rot. Bonds10

About 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide

2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (PubChem CID 28588222) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
PubChem CID28588222
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
SMILESC=CCOc1cccc(/C=N\NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C27H29N3O4S/c1-5-15-34-25-8-6-7-23(17-25)18-28-29-27(31)19-30(24-12-11-21(3)22(4)16-24)35(32,33)26-13-9-20(2)10-14-26/h5-14,16-18H,1,15,19H2,2-4H3,(H,29,31)/b28-18-
InChIKeyBEONIKCSMGWKAL-VEILYXNESA-N
XLogP4.52
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 4619189
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 126192355
2-[N-(benzenesulfonyl)-3-nitroanilino]-N-[(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 3417997
2-[cyclohexyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 6178901
N-[(Z)-benzylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126135336
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[(Z)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 124535353
methyl 2-[3-[(Z)-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 124544385
N-[(Z)-(4-chlorophenyl)methylideneamino]-2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetamide
CID 126125543
methyl 2-[3-[[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 3915007
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 6042405
methyl 2-(N-(4-methylphenyl)sulfonyl-3-prop-2-enoxyanilino)acetate
CID 50894425
N-[(Z)-(3-ethoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetamide
CID 92661477

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide (CID 28588222) is 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is C=CCOc1cccc(/C=N\NC(=O)CN(c2ccc(C)c(C)c2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
The InChIKey is BEONIKCSMGWKAL-VEILYXNESA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-5-15-34-25-8-6-7-23(17-25)18-28-29-27(31)19-30(24-12-11-21(3)22(4)16-24)35(32,33)26-13-9-20(2)10-14-26/h5-14,16-18H,1,15,19H2,2-4H3,(H,29,31)/b28-18-.
What are the key properties of 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide?
2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide has a molecular weight of 491.61 g/mol, XLogP of 4.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 28588222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).