N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

C28H20N4O6S — CID 83279146

IUPACN-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H20N4O6S/c33-26(18-11-13-21(14-12-18)32(36)37)30-20-8-4-10-23(16-20)39-25-24(29-19-6-2-1-3-7-19)27(34)31(28(25)35)17-22-9-5-15-38-22/h1-16,29H,17H2,(H,30,33)
InChIKeyVIHAIOFQEIMSFW-UHFFFAOYSA-N
MW540.56 g/mol
LogP5.42
Rot. Bonds9

About N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide

N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (PubChem CID 83279146) has the molecular formula C28H20N4O6S and a molecular weight of 540.56 g/mol. Its IUPAC name is N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
PubChem CID83279146
Molecular FormulaC28H20N4O6S
Molecular Weight540.56 g/mol
Exact Mass540.11
IUPAC NameN-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H20N4O6S/c33-26(18-11-13-21(14-12-18)32(36)37)30-20-8-4-10-23(16-20)39-25-24(29-19-6-2-1-3-7-19)27(34)31(28(25)35)17-22-9-5-15-38-22/h1-16,29H,17H2,(H,30,33)
InChIKeyVIHAIOFQEIMSFW-UHFFFAOYSA-N
XLogP5.42
TPSA134.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167
N-[3-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83276041
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278851
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83275423
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275251
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
CID 83278337
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91634659
2-(furan-2-ylmethyl)-N-(4-nitrophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 43025507
N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83274363

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The IUPAC name of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide (CID 83279146) is N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The canonical SMILES for N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is O=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
The InChIKey is VIHAIOFQEIMSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N4O6S/c33-26(18-11-13-21(14-12-18)32(36)37)30-20-8-4-10-23(16-20)39-25-24(29-19-6-2-1-3-7-19)27(34)31(28(25)35)17-22-9-5-15-38-22/h1-16,29H,17H2,(H,30,33).
What are the key properties of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide?
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide has a molecular weight of 540.56 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide is sourced from PubChem (CID 83279146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).