4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide

C21H23NO4S — CID 6438818

IUPAC4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide
SMILESCOCCC1=C(C)/C(=C\c2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc21
InChIInChI=1S/C21H23NO4S/c1-14-18(10-11-25-2)21-13-16(26-3)6-9-19(21)20(14)12-15-4-7-17(8-5-15)27(22,23)24/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24)/b20-12+
InChIKeyIGWKAUWCHCZPDV-UDWIEESQSA-N
MW385.49 g/mol
LogP3.71
Rot. Bonds6

About 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide

4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide (PubChem CID 6438818) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide
PubChem CID6438818
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide
SMILESCOCCC1=C(C)/C(=C\c2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc21
InChIInChI=1S/C21H23NO4S/c1-14-18(10-11-25-2)21-13-16(26-3)6-9-19(21)20(14)12-15-4-7-17(8-5-15)27(22,23)24/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24)/b20-12+
InChIKeyIGWKAUWCHCZPDV-UDWIEESQSA-N
XLogP3.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide?
The IUPAC name of 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide (CID 6438818) is 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide?
The canonical SMILES for 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide is COCCC1=C(C)/C(=C\c2ccc(S(N)(=O)=O)cc2)c2ccc(OC)cc21.
What is the InChIKey of 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide?
The InChIKey is IGWKAUWCHCZPDV-UDWIEESQSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-18(10-11-25-2)21-13-16(26-3)6-9-19(21)20(14)12-15-4-7-17(8-5-15)27(22,23)24/h4-9,12-13H,10-11H2,1-3H3,(H2,22,23,24)/b20-12+.
What are the key properties of 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide?
4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide has a molecular weight of 385.49 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[5-methoxy-3-(2-methoxyethyl)-2-methylinden-1-ylidene]methyl]benzenesulfonamide is sourced from PubChem (CID 6438818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).