5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide

C21H28N2O5S — CID 3241889

IUPAC5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
SMILESCc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)cc1
InChIInChI=1S/C21H28N2O5S/c1-17-3-5-18(6-4-17)15-29(25,26)16-19-7-8-20(28-19)21(24)22-9-2-10-23-11-13-27-14-12-23/h3-8H,2,9-16H2,1H3,(H,22,24)
InChIKeyZVIGDHZPRGPKSI-UHFFFAOYSA-N
MW420.53 g/mol
LogP2.16
Rot. Bonds9

About 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide

5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide (PubChem CID 3241889) has the molecular formula C21H28N2O5S and a molecular weight of 420.53 g/mol. Its IUPAC name is 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
PubChem CID3241889
Molecular FormulaC21H28N2O5S
Molecular Weight420.53 g/mol
Exact Mass420.17
IUPAC Name5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide
SMILESCc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)cc1
InChIInChI=1S/C21H28N2O5S/c1-17-3-5-18(6-4-17)15-29(25,26)16-19-7-8-20(28-19)21(24)22-9-2-10-23-11-13-27-14-12-23/h3-8H,2,9-16H2,1H3,(H,22,24)
InChIKeyZVIGDHZPRGPKSI-UHFFFAOYSA-N
XLogP2.16
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
The IUPAC name of 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide (CID 3241889) is 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide.
What is the SMILES notation for 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
The canonical SMILES for 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide is Cc1ccc(CS(=O)(=O)Cc2ccc(C(=O)NCCCN3CCOCC3)o2)cc1.
What is the InChIKey of 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
The InChIKey is ZVIGDHZPRGPKSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5S/c1-17-3-5-18(6-4-17)15-29(25,26)16-19-7-8-20(28-19)21(24)22-9-2-10-23-11-13-27-14-12-23/h3-8H,2,9-16H2,1H3,(H,22,24).
What are the key properties of 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide?
5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide has a molecular weight of 420.53 g/mol, XLogP of 2.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylphenyl)methylsulfonylmethyl]-N-(3-morpholin-4-ylpropyl)furan-2-carboxamide is sourced from PubChem (CID 3241889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).