4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

C30H21Br2N3O4S — CID 83275314

IUPAC4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(Br)cc3)=C(Sc3cccc(NC(=O)c4ccc(Br)cc4)c3)C2=O)cc1
InChIInChI=1S/C30H21Br2N3O4S/c1-39-24-15-13-23(14-16-24)35-29(37)26(33-21-11-9-20(32)10-12-21)27(30(35)38)40-25-4-2-3-22(17-25)34-28(36)18-5-7-19(31)8-6-18/h2-17,33H,1H3,(H,34,36)
InChIKeyJBFMZHJOBFWYPI-UHFFFAOYSA-N
MW679.39 g/mol
LogP7.46
Rot. Bonds8

About 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide

4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83275314) has the molecular formula C30H21Br2N3O4S and a molecular weight of 679.39 g/mol. Its IUPAC name is 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83275314
Molecular FormulaC30H21Br2N3O4S
Molecular Weight679.39 g/mol
Exact Mass676.96
IUPAC Name4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(Br)cc3)=C(Sc3cccc(NC(=O)c4ccc(Br)cc4)c3)C2=O)cc1
InChIInChI=1S/C30H21Br2N3O4S/c1-39-24-15-13-23(14-16-24)35-29(37)26(33-21-11-9-20(32)10-12-21)27(30(35)38)40-25-4-2-3-22(17-25)34-28(36)18-5-7-19(31)8-6-18/h2-17,33H,1H3,(H,34,36)
InChIKeyJBFMZHJOBFWYPI-UHFFFAOYSA-N
XLogP7.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.39
LogP ≤ 57.46
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-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
4-methoxy-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957240
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
CID 83274564
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654
N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 71956925
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278847
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide (CID 83275314) is 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is COc1ccc(N2C(=O)C(Nc3ccc(Br)cc3)=C(Sc3cccc(NC(=O)c4ccc(Br)cc4)c3)C2=O)cc1.
What is the InChIKey of 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is JBFMZHJOBFWYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21Br2N3O4S/c1-39-24-15-13-23(14-16-24)35-29(37)26(33-21-11-9-20(32)10-12-21)27(30(35)38)40-25-4-2-3-22(17-25)34-28(36)18-5-7-19(31)8-6-18/h2-17,33H,1H3,(H,34,36).
What are the key properties of 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide?
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 679.39 g/mol, XLogP of 7.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83275314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).