4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide

C26H28N2O4S — CID 2191628

IUPAC4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-4-18-27-26(29)22-10-8-21(9-11-22)19-28(23-12-14-24(15-13-23)32-5-2)33(30,31)25-16-6-20(3)7-17-25/h4,6-17H,1,5,18-19H2,2-3H3,(H,27,29)
InChIKeyNDNJDMQEWIYQID-UHFFFAOYSA-N
MW464.59 g/mol
LogP4.71
Rot. Bonds10

About 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide

4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide (PubChem CID 2191628) has the molecular formula C26H28N2O4S and a molecular weight of 464.59 g/mol. Its IUPAC name is 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide
PubChem CID2191628
Molecular FormulaC26H28N2O4S
Molecular Weight464.59 g/mol
Exact Mass464.18
IUPAC Name4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C26H28N2O4S/c1-4-18-27-26(29)22-10-8-21(9-11-22)19-28(23-12-14-24(15-13-23)32-5-2)33(30,31)25-16-6-20(3)7-17-25/h4,6-17H,1,5,18-19H2,2-3H3,(H,27,29)
InChIKeyNDNJDMQEWIYQID-UHFFFAOYSA-N
XLogP4.71
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.59
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide?
The IUPAC name of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide (CID 2191628) is 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide?
The canonical SMILES for 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(CN(c2ccc(OCC)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide?
The InChIKey is NDNJDMQEWIYQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4S/c1-4-18-27-26(29)22-10-8-21(9-11-22)19-28(23-12-14-24(15-13-23)32-5-2)33(30,31)25-16-6-20(3)7-17-25/h4,6-17H,1,5,18-19H2,2-3H3,(H,27,29).
What are the key properties of 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide?
4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide has a molecular weight of 464.59 g/mol, XLogP of 4.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)methyl]-N-prop-2-enylbenzamide is sourced from PubChem (CID 2191628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).