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

C28H19BrFN3O4S — CID 83278968

IUPACN-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H19BrFN3O4S/c29-18-5-9-20(10-6-18)31-24-25(28(36)33(27(24)35)16-22-2-1-15-37-22)38-23-13-11-21(12-14-23)32-26(34)17-3-7-19(30)8-4-17/h1-15,31H,16H2,(H,32,34)
InChIKeySXJKWBXZVYWZMT-UHFFFAOYSA-N
MW592.45 g/mol
LogP6.42
Rot. Bonds8

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

N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 83278968) has the molecular formula C28H19BrFN3O4S and a molecular weight of 592.45 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID83278968
Molecular FormulaC28H19BrFN3O4S
Molecular Weight592.45 g/mol
Exact Mass591.03
IUPAC NameN-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESO=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C28H19BrFN3O4S/c29-18-5-9-20(10-6-18)31-24-25(28(36)33(27(24)35)16-22-2-1-15-37-22)38-23-13-11-21(12-14-23)32-26(34)17-3-7-19(30)8-4-17/h1-15,31H,16H2,(H,32,34)
InChIKeySXJKWBXZVYWZMT-UHFFFAOYSA-N
XLogP6.42
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.45
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-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91634659
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83278874
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275251
N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277434
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
CID 83278337
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277780
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272875
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide (CID 83278968) is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is SXJKWBXZVYWZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19BrFN3O4S/c29-18-5-9-20(10-6-18)31-24-25(28(36)33(27(24)35)16-22-2-1-15-37-22)38-23-13-11-21(12-14-23)32-26(34)17-3-7-19(30)8-4-17/h1-15,31H,16H2,(H,32,34).
What are the key properties of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 592.45 g/mol, XLogP of 6.42, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 83278968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).