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

C30H21F2N3O4S — CID 83274661

IUPACN-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(F)cc4)C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1
InChIInChI=1S/C30H21F2N3O4S/c1-39-24-4-2-3-18(17-24)28(36)34-22-11-15-25(16-12-22)40-27-26(33-21-9-5-19(31)6-10-21)29(37)35(30(27)38)23-13-7-20(32)8-14-23/h2-17,33H,1H3,(H,34,36)
InChIKeyDSHXFKJFHONHRB-UHFFFAOYSA-N
MW557.58 g/mol
LogP6.21
Rot. Bonds8

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

N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide (PubChem CID 83274661) has the molecular formula C30H21F2N3O4S and a molecular weight of 557.58 g/mol. Its IUPAC name is N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
PubChem CID83274661
Molecular FormulaC30H21F2N3O4S
Molecular Weight557.58 g/mol
Exact Mass557.12
IUPAC NameN-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(F)cc4)C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1
InChIInChI=1S/C30H21F2N3O4S/c1-39-24-4-2-3-18(17-24)28(36)34-22-11-15-25(16-12-22)40-27-26(33-21-9-5-19(31)6-10-21)29(37)35(30(27)38)23-13-7-20(32)8-14-23/h2-17,33H,1H3,(H,34,36)
InChIKeyDSHXFKJFHONHRB-UHFFFAOYSA-N
XLogP6.21
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 56.21
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

3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274656
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[4-[4-(2,4-dimethoxyanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 83274721
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83277789
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
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276081
N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The IUPAC name of N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide (CID 83274661) is N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide.
What is the SMILES notation for N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The canonical SMILES for N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide is COc1cccc(C(=O)Nc2ccc(SC3=C(Nc4ccc(F)cc4)C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1.
What is the InChIKey of N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
The InChIKey is DSHXFKJFHONHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F2N3O4S/c1-39-24-4-2-3-18(17-24)28(36)34-22-11-15-25(16-12-22)40-27-26(33-21-9-5-19(31)6-10-21)29(37)35(30(27)38)23-13-7-20(32)8-14-23/h2-17,33H,1H3,(H,34,36).
What are the key properties of N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide?
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide has a molecular weight of 557.58 g/mol, XLogP of 6.21, 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-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide is sourced from PubChem (CID 83274661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).