5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide

C21H17F3N2O6S — CID 55664519

IUPAC5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C21H17F3N2O6S/c22-21(23,24)14-25(12-15-6-4-5-9-18(15)26(28)29)20(27)19-11-10-16(32-19)13-33(30,31)17-7-2-1-3-8-17/h1-11H,12-14H2
InChIKeySXXGIOSCVUZAPS-UHFFFAOYSA-N
MW482.44 g/mol
LogP4.37
Rot. Bonds8

About 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide

5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide (PubChem CID 55664519) has the molecular formula C21H17F3N2O6S and a molecular weight of 482.44 g/mol. Its IUPAC name is 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
PubChem CID55664519
Molecular FormulaC21H17F3N2O6S
Molecular Weight482.44 g/mol
Exact Mass482.08
IUPAC Name5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide
SMILESO=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F
InChIInChI=1S/C21H17F3N2O6S/c22-21(23,24)14-25(12-15-6-4-5-9-18(15)26(28)29)20(27)19-11-10-16(32-19)13-33(30,31)17-7-2-1-3-8-17/h1-11H,12-14H2
InChIKeySXXGIOSCVUZAPS-UHFFFAOYSA-N
XLogP4.37
TPSA110.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[(2-nitrophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
CID 55664308
5-(benzenesulfonylmethyl)-N'-[2-nitro-4-(trifluoromethyl)phenyl]furan-2-carbohydrazide
CID 29408962
5-(benzenesulfonylmethyl)-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethylfuran-2-carboxamide
CID 26266371
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 55664792
1-(4-fluorophenyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 112831048
N-[3-methyl-1-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)amino]-1-oxobutan-2-yl]benzamide
CID 55664426
5-(benzenesulfonylmethyl)-N-methyl-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 32906703
ethyl 2,4-dimethyl-5-[(2-nitrophenyl)methyl-(2,2,2-trifluoroethyl)carbamoyl]-1H-pyrrole-3-carboxylate
CID 55664793
N-[(2-nitrophenyl)methyl]-3-(1-phenylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 55762432
5-(benzenesulfonylmethyl)-N-(1,1-diphenylethyl)furan-2-carboxamide
CID 56522776
[5-(benzenesulfonylmethyl)furan-2-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 26865488
4-(5-methylthiophen-2-yl)-N-[(2-nitrophenyl)methyl]-4-oxo-N-(2,2,2-trifluoroethyl)butanamide
CID 55762461

Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide?
The IUPAC name of 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide (CID 55664519) is 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide.
What is the SMILES notation for 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide?
The canonical SMILES for 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide is O=C(c1ccc(CS(=O)(=O)c2ccccc2)o1)N(Cc1ccccc1[N+](=O)[O-])CC(F)(F)F.
What is the InChIKey of 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide?
The InChIKey is SXXGIOSCVUZAPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N2O6S/c22-21(23,24)14-25(12-15-6-4-5-9-18(15)26(28)29)20(27)19-11-10-16(32-19)13-33(30,31)17-7-2-1-3-8-17/h1-11H,12-14H2.
What are the key properties of 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide?
5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide has a molecular weight of 482.44 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonylmethyl)-N-[(2-nitrophenyl)methyl]-N-(2,2,2-trifluoroethyl)furan-2-carboxamide is sourced from PubChem (CID 55664519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).