N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

C25H19N3O5S — CID 18904625

IUPACN-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)c1ccco1
InChIInChI=1S/C25H19N3O5S/c29-24(22-10-5-15-33-22)27-19-8-4-9-21(16-19)34-23(17-6-2-1-3-7-17)25(30)26-18-11-13-20(14-12-18)28(31)32/h1-16,23H,(H,26,30)(H,27,29)
InChIKeyLNBZEHOVEFABIL-UHFFFAOYSA-N
MW473.51 g/mol
LogP5.91
Rot. Bonds8

About N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide

N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 18904625) has the molecular formula C25H19N3O5S and a molecular weight of 473.51 g/mol. Its IUPAC name is N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
PubChem CID18904625
Molecular FormulaC25H19N3O5S
Molecular Weight473.51 g/mol
Exact Mass473.10
IUPAC NameN-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)c1ccco1
InChIInChI=1S/C25H19N3O5S/c29-24(22-10-5-15-33-22)27-19-8-4-9-21(16-19)34-23(17-6-2-1-3-7-17)25(30)26-18-11-13-20(14-12-18)28(31)32/h1-16,23H,(H,26,30)(H,27,29)
InChIKeyLNBZEHOVEFABIL-UHFFFAOYSA-N
XLogP5.91
TPSA114.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.51
LogP ≤ 55.91
H-Bond Donors ≤ 52
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

N-[3-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904628
N-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904654
N-[3-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904619
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
N-[3-[2-oxo-1-phenyl-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904665
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 23097996
N-[3-[(4-nitrobenzoyl)amino]phenyl]furan-2-carboxamide
CID 1333464
4-nitro-N-[3-[2-oxo-1-phenyl-2-(2,3,5,6-tetrafluoroanilino)ethyl]sulfanylphenyl]benzamide
CID 18905528
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905479

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide (CID 18904625) is N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)c1ccco1.
What is the InChIKey of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is LNBZEHOVEFABIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O5S/c29-24(22-10-5-15-33-22)27-19-8-4-9-21(16-19)34-23(17-6-2-1-3-7-17)25(30)26-18-11-13-20(14-12-18)28(31)32/h1-16,23H,(H,26,30)(H,27,29).
What are the key properties of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 473.51 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 18904625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).