2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide

C21H26N4O5S — CID 645212

IUPAC2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
SMILESC=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1ccncc1
InChIInChI=1S/C21H26N4O5S/c1-3-14-25(19(26)16-24-31(28,29)18-7-5-4-6-8-18)20(17-9-11-22-12-10-17)21(27)23-13-15-30-2/h3-12,20,24H,1,13-16H2,2H3,(H,23,27)
InChIKeyWMXBMCGEMUHLAQ-UHFFFAOYSA-N
MW446.53 g/mol
LogP0.88
Rot. Bonds12

About 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide

2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide (PubChem CID 645212) has the molecular formula C21H26N4O5S and a molecular weight of 446.53 g/mol. Its IUPAC name is 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide.

Molecular Properties

Compound Name2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
PubChem CID645212
Molecular FormulaC21H26N4O5S
Molecular Weight446.53 g/mol
Exact Mass446.16
IUPAC Name2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide
SMILESC=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1ccncc1
InChIInChI=1S/C21H26N4O5S/c1-3-14-25(19(26)16-24-31(28,29)18-7-5-4-6-8-18)20(17-9-11-22-12-10-17)21(27)23-13-15-30-2/h3-12,20,24H,1,13-16H2,2H3,(H,23,27)
InChIKeyWMXBMCGEMUHLAQ-UHFFFAOYSA-N
XLogP0.88
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
The IUPAC name of 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide (CID 645212) is 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide.
What is the SMILES notation for 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
The canonical SMILES for 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide is C=CCN(C(=O)CNS(=O)(=O)c1ccccc1)C(C(=O)NCCOC)c1ccncc1.
What is the InChIKey of 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
The InChIKey is WMXBMCGEMUHLAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O5S/c1-3-14-25(19(26)16-24-31(28,29)18-7-5-4-6-8-18)20(17-9-11-22-12-10-17)21(27)23-13-15-30-2/h3-12,20,24H,1,13-16H2,2H3,(H,23,27).
What are the key properties of 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide?
2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide has a molecular weight of 446.53 g/mol, XLogP of 0.88, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzenesulfonamido)acetyl]-prop-2-enylamino]-N-(2-methoxyethyl)-2-pyridin-4-ylacetamide is sourced from PubChem (CID 645212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).