N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide

C32H26FN3O6S — CID 83274564

IUPACN-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(Sc3cccc(NC(=O)c4ccc(OC)cc4OC)c3)C2=O)cc1
InChIInChI=1S/C32H26FN3O6S/c1-40-23-13-11-22(12-14-23)36-31(38)28(34-20-9-7-19(33)8-10-20)29(32(36)39)43-25-6-4-5-21(17-25)35-30(37)26-16-15-24(41-2)18-27(26)42-3/h4-18,34H,1-3H3,(H,35,37)
InChIKeyBOBNUWMTRBJDLC-UHFFFAOYSA-N
MW599.64 g/mol
LogP6.09
Rot. Bonds10

About N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide

N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide (PubChem CID 83274564) has the molecular formula C32H26FN3O6S and a molecular weight of 599.64 g/mol. Its IUPAC name is N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
PubChem CID83274564
Molecular FormulaC32H26FN3O6S
Molecular Weight599.64 g/mol
Exact Mass599.15
IUPAC NameN-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(Sc3cccc(NC(=O)c4ccc(OC)cc4OC)c3)C2=O)cc1
InChIInChI=1S/C32H26FN3O6S/c1-40-23-13-11-22(12-14-23)36-31(38)28(34-20-9-7-19(33)8-10-20)29(32(36)39)43-25-6-4-5-21(17-25)35-30(37)26-16-15-24(41-2)18-27(26)42-3/h4-18,34H,1-3H3,(H,35,37)
InChIKeyBOBNUWMTRBJDLC-UHFFFAOYSA-N
XLogP6.09
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-methoxy-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957240
4-bromo-N-[3-[4-(4-bromoanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275314
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721
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-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83276049
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 1193456
N-[3-[1-(4-methoxyphenyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 71956925

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide?
The IUPAC name of N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide (CID 83274564) is N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide.
What is the SMILES notation for N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide?
The canonical SMILES for N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide is COc1ccc(N2C(=O)C(Nc3ccc(F)cc3)=C(Sc3cccc(NC(=O)c4ccc(OC)cc4OC)c3)C2=O)cc1.
What is the InChIKey of N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide?
The InChIKey is BOBNUWMTRBJDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26FN3O6S/c1-40-23-13-11-22(12-14-23)36-31(38)28(34-20-9-7-19(33)8-10-20)29(32(36)39)43-25-6-4-5-21(17-25)35-30(37)26-16-15-24(41-2)18-27(26)42-3/h4-18,34H,1-3H3,(H,35,37).
What are the key properties of N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide?
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide has a molecular weight of 599.64 g/mol, XLogP of 6.09, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide is sourced from PubChem (CID 83274564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).