N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide

C27H17BrFN3O4S — CID 83278847

IUPACN-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccc(F)cc3)C2=O)c1)c1ccco1
InChIInChI=1S/C27H17BrFN3O4S/c28-16-6-10-18(11-7-16)30-23-24(27(35)32(26(23)34)20-12-8-17(29)9-13-20)37-21-4-1-3-19(15-21)31-25(33)22-5-2-14-36-22/h1-15,30H,(H,31,33)
InChIKeyLDWDERIFZPLRFF-UHFFFAOYSA-N
MW578.42 g/mol
LogP6.42
Rot. Bonds7

About N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide

N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83278847) has the molecular formula C27H17BrFN3O4S and a molecular weight of 578.42 g/mol. Its IUPAC name is N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID83278847
Molecular FormulaC27H17BrFN3O4S
Molecular Weight578.42 g/mol
Exact Mass577.01
IUPAC NameN-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccc(F)cc3)C2=O)c1)c1ccco1
InChIInChI=1S/C27H17BrFN3O4S/c28-16-6-10-18(11-7-16)30-23-24(27(35)32(26(23)34)20-12-8-17(29)9-13-20)37-21-4-1-3-19(15-21)31-25(33)22-5-2-14-36-22/h1-15,30H,(H,31,33)
InChIKeyLDWDERIFZPLRFF-UHFFFAOYSA-N
XLogP6.42
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.42
LogP ≤ 56.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83276049
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83278839
N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277209
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278851
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
CID 83274564
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83277724
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272770

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83278847) is N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1cccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(c3ccc(F)cc3)C2=O)c1)c1ccco1.
What is the InChIKey of N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is LDWDERIFZPLRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrFN3O4S/c28-16-6-10-18(11-7-16)30-23-24(27(35)32(26(23)34)20-12-8-17(29)9-13-20)37-21-4-1-3-19(15-21)31-25(33)22-5-2-14-36-22/h1-15,30H,(H,31,33).
What are the key properties of N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 578.42 g/mol, XLogP of 6.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83278847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).