N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide

C29H27N3O3S — CID 83277904

IUPACN-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3ccc(NC(=O)C4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C29H27N3O3S/c1-19-11-15-23(16-12-19)32-28(34)25(30-21-9-3-2-4-10-21)26(29(32)35)36-24-17-13-22(14-18-24)31-27(33)20-7-5-6-8-20/h2-4,9-18,20,30H,5-8H2,1H3,(H,31,33)
InChIKeyOZTWNWVGPBUZFD-UHFFFAOYSA-N
MW497.62 g/mol
LogP6.11
Rot. Bonds7

About N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide

N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide (PubChem CID 83277904) has the molecular formula C29H27N3O3S and a molecular weight of 497.62 g/mol. Its IUPAC name is N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
PubChem CID83277904
Molecular FormulaC29H27N3O3S
Molecular Weight497.62 g/mol
Exact Mass497.18
IUPAC NameN-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
SMILESCc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3ccc(NC(=O)C4CCCC4)cc3)C2=O)cc1
InChIInChI=1S/C29H27N3O3S/c1-19-11-15-23(16-12-19)32-28(34)25(30-21-9-3-2-4-10-21)26(29(32)35)36-24-17-13-22(14-18-24)31-27(33)20-7-5-6-8-20/h2-4,9-18,20,30H,5-8H2,1H3,(H,31,33)
InChIKeyOZTWNWVGPBUZFD-UHFFFAOYSA-N
XLogP6.11
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(2-methoxy-5-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 71959288
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
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
2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277209
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 1193456
N-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83276057
N-[3-[1-(2-methylpropyl)-2,5-dioxo-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83272790

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The IUPAC name of N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide (CID 83277904) is N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide.
What is the SMILES notation for N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The canonical SMILES for N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide is Cc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3ccc(NC(=O)C4CCCC4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
The InChIKey is OZTWNWVGPBUZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O3S/c1-19-11-15-23(16-12-19)32-28(34)25(30-21-9-3-2-4-10-21)26(29(32)35)36-24-17-13-22(14-18-24)31-27(33)20-7-5-6-8-20/h2-4,9-18,20,30H,5-8H2,1H3,(H,31,33).
What are the key properties of N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide?
N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide has a molecular weight of 497.62 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide is sourced from PubChem (CID 83277904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).