3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide

C23H26N2O4S — CID 23903631

IUPAC3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
SMILESCN(C)c1ccc(CN(Cc2ccco2)C(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4S/c1-24(2)20-12-10-19(11-13-20)17-25(18-21-7-6-15-29-21)23(26)14-16-30(27,28)22-8-4-3-5-9-22/h3-13,15H,14,16-18H2,1-2H3
InChIKeyQEQLONUMDQMHHF-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.74
Rot. Bonds9

About 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide

3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide (PubChem CID 23903631) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
PubChem CID23903631
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Name3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide
SMILESCN(C)c1ccc(CN(Cc2ccco2)C(=O)CCS(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C23H26N2O4S/c1-24(2)20-12-10-19(11-13-20)17-25(18-21-7-6-15-29-21)23(26)14-16-30(27,28)22-8-4-3-5-9-22/h3-13,15H,14,16-18H2,1-2H3
InChIKeyQEQLONUMDQMHHF-UHFFFAOYSA-N
XLogP3.74
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide (CID 23903631) is 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide is CN(C)c1ccc(CN(Cc2ccco2)C(=O)CCS(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide?
The InChIKey is QEQLONUMDQMHHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-24(2)20-12-10-19(11-13-20)17-25(18-21-7-6-15-29-21)23(26)14-16-30(27,28)22-8-4-3-5-9-22/h3-13,15H,14,16-18H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide?
3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 23903631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).