N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide

C30H23N3O3S — CID 83277872

IUPACN-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H23N3O3S/c1-20-12-14-22(15-13-20)31-26-27(30(36)33(29(26)35)24-10-6-3-7-11-24)37-25-18-16-23(17-19-25)32-28(34)21-8-4-2-5-9-21/h2-19,31H,1H3,(H,32,34)
InChIKeyWBHKFBVVSAFNCC-UHFFFAOYSA-N
MW505.60 g/mol
LogP6.24
Rot. Bonds7

About N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide

N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide (PubChem CID 83277872) has the molecular formula C30H23N3O3S and a molecular weight of 505.60 g/mol. Its IUPAC name is N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
PubChem CID83277872
Molecular FormulaC30H23N3O3S
Molecular Weight505.60 g/mol
Exact Mass505.15
IUPAC NameN-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H23N3O3S/c1-20-12-14-22(15-13-20)31-26-27(30(36)33(29(26)35)24-10-6-3-7-11-24)37-25-18-16-23(17-19-25)32-28(34)21-8-4-2-5-9-21/h2-19,31H,1H3,(H,32,34)
InChIKeyWBHKFBVVSAFNCC-UHFFFAOYSA-N
XLogP6.24
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.60
LogP ≤ 56.24
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-[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-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[4-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277866
N-[4-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83277904
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274656
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83273103

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide?
The IUPAC name of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide (CID 83277872) is N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide.
What is the SMILES notation for N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide?
The canonical SMILES for N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccccc4)cc3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide?
The InChIKey is WBHKFBVVSAFNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N3O3S/c1-20-12-14-22(15-13-20)31-26-27(30(36)33(29(26)35)24-10-6-3-7-11-24)37-25-18-16-23(17-19-25)32-28(34)21-8-4-2-5-9-21/h2-19,31H,1H3,(H,32,34).
What are the key properties of N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide?
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide has a molecular weight of 505.60 g/mol, XLogP of 6.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide is sourced from PubChem (CID 83277872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).