2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide

C21H21N3O4S — CID 6894657

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-17-9-11-20(12-10-17)29(26,27)24(15-18-6-3-2-4-7-18)16-21(25)23-22-14-19-8-5-13-28-19/h2-14H,15-16H2,1H3,(H,23,25)/b22-14+
InChIKeyPDUIQNSQXSOLEV-HYARGMPZSA-N
MW411.48 g/mol
LogP2.93
Rot. Bonds8

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide (PubChem CID 6894657) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide
PubChem CID6894657
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)Cc2ccccc2)cc1
InChIInChI=1S/C21H21N3O4S/c1-17-9-11-20(12-10-17)29(26,27)24(15-18-6-3-2-4-7-18)16-21(25)23-22-14-19-8-5-13-28-19/h2-14H,15-16H2,1H3,(H,23,25)/b22-14+
InChIKeyPDUIQNSQXSOLEV-HYARGMPZSA-N
XLogP2.93
TPSA91.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide (CID 6894657) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C/c2ccco2)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
The InChIKey is PDUIQNSQXSOLEV-HYARGMPZSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-17-9-11-20(12-10-17)29(26,27)24(15-18-6-3-2-4-7-18)16-21(25)23-22-14-19-8-5-13-28-19/h2-14H,15-16H2,1H3,(H,23,25)/b22-14+.
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide has a molecular weight of 411.48 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(E)-furan-2-ylmethylideneamino]acetamide is sourced from PubChem (CID 6894657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).