4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide

C21H19N3O6S — CID 46371194

IUPAC4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6S/c1-29-18-7-3-2-6-16(18)23-21(26)14-8-9-19(17(11-14)24(27)28)31-13-20(25)22-12-15-5-4-10-30-15/h2-11H,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyQVROYIZDMALSNE-UHFFFAOYSA-N
MW441.47 g/mol
LogP3.86
Rot. Bonds9

About 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide

4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide (PubChem CID 46371194) has the molecular formula C21H19N3O6S and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
PubChem CID46371194
Molecular FormulaC21H19N3O6S
Molecular Weight441.47 g/mol
Exact Mass441.10
IUPAC Name4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
SMILESCOc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccco2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19N3O6S/c1-29-18-7-3-2-6-16(18)23-21(26)14-8-9-19(17(11-14)24(27)28)31-13-20(25)22-12-15-5-4-10-30-15/h2-11H,12-13H2,1H3,(H,22,25)(H,23,26)
InChIKeyQVROYIZDMALSNE-UHFFFAOYSA-N
XLogP3.86
TPSA123.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide
CID 3371330
N-(furan-2-ylmethyl)-4-[(4-methoxy-3-nitrobenzoyl)amino]-1-methylpyrazole-5-carboxamide
CID 19398087
2-(4-fluoro-5-methoxy-2-nitroanilino)-N-(furan-2-ylmethyl)acetamide
CID 75379407
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 4-methoxy-3-nitrobenzoate
CID 7381956
N-(furan-2-ylmethyl)-3-[[2-(2-methoxyanilino)acetyl]amino]benzamide
CID 54817531
N-(2-ethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 711588
4-N-(2,5-dimethoxyphenyl)-1-N-(furan-2-ylmethyl)benzene-1,4-dicarboxamide
CID 109046619
N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)sulfonylamino]benzamide
CID 26982526
2-[2-nitro-4-[[2-(trifluoromethyl)phenyl]carbamoyl]phenyl]sulfanylacetate
CID 3592651
2-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(3-nitrophenyl)benzamide
CID 9411068
4-anilino-N-(furan-2-ylmethyl)-3-nitrobenzamide
CID 27649998
N-[2-(difluoromethoxy)phenyl]-4-methylsulfanyl-3-nitrobenzamide
CID 2671084

Frequently Asked Questions

What is the IUPAC name of 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide (CID 46371194) is 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide is COc1ccccc1NC(=O)c1ccc(SCC(=O)NCc2ccco2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
The InChIKey is QVROYIZDMALSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6S/c1-29-18-7-3-2-6-16(18)23-21(26)14-8-9-19(17(11-14)24(27)28)31-13-20(25)22-12-15-5-4-10-30-15/h2-11H,12-13H2,1H3,(H,22,25)(H,23,26).
What are the key properties of 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide?
4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide has a molecular weight of 441.47 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(furan-2-ylmethylamino)-2-oxoethyl]sulfanyl-N-(2-methoxyphenyl)-3-nitrobenzamide is sourced from PubChem (CID 46371194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).