4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide

C30H30FN3O4S — CID 83274319

IUPAC4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C30H30FN3O4S/c1-19(2)20-7-11-23(12-8-20)32-26-27(30(37)34(29(26)36)17-4-18-38-3)39-25-15-13-24(14-16-25)33-28(35)21-5-9-22(31)10-6-21/h5-16,19,32H,4,17-18H2,1-3H3,(H,33,35)
InChIKeyUFIAJLVTXJZIMG-UHFFFAOYSA-N
MW547.65 g/mol
LogP6.02
Rot. Bonds11

About 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide

4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83274319) has the molecular formula C30H30FN3O4S and a molecular weight of 547.65 g/mol. Its IUPAC name is 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83274319
Molecular FormulaC30H30FN3O4S
Molecular Weight547.65 g/mol
Exact Mass547.19
IUPAC Name4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCOCCCN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O
InChIInChI=1S/C30H30FN3O4S/c1-19(2)20-7-11-23(12-8-20)32-26-27(30(37)34(29(26)36)17-4-18-38-3)39-25-15-13-24(14-16-25)33-28(35)21-5-9-22(31)10-6-21/h5-16,19,32H,4,17-18H2,1-3H3,(H,33,35)
InChIKeyUFIAJLVTXJZIMG-UHFFFAOYSA-N
XLogP6.02
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.65
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83274363
4-fluoro-N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275215
N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83274255
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83272875
N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 83274315
2,4-dichloro-N-[4-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277810
4-tert-butyl-N-[3-[1-(3-methoxypropyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277714
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
3-chloro-N-[4-[4-(2-methoxy-5-methylanilino)-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276063
N-[4-[4-(4-methoxyanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275235
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 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide (CID 83274319) is 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide is COCCCN1C(=O)C(Nc2ccc(C(C)C)cc2)=C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)C1=O.
What is the InChIKey of 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is UFIAJLVTXJZIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O4S/c1-19(2)20-7-11-23(12-8-20)32-26-27(30(37)34(29(26)36)17-4-18-38-3)39-25-15-13-24(14-16-25)33-28(35)21-5-9-22(31)10-6-21/h5-16,19,32H,4,17-18H2,1-3H3,(H,33,35).
What are the key properties of 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide?
4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 547.65 g/mol, XLogP of 6.02, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[4-[1-(3-methoxypropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83274319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).