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

C31H24ClN3O4S — CID 83275987

IUPACN-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
SMILESCOc1ccc(C)cc1N1C(=O)C(Nc2ccccc2)=C(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O
InChIInChI=1S/C31H24ClN3O4S/c1-19-12-17-26(39-2)25(18-19)35-30(37)27(33-20-8-4-3-5-9-20)28(31(35)38)40-22-15-13-21(14-16-22)34-29(36)23-10-6-7-11-24(23)32/h3-18,33H,1-2H3,(H,34,36)
InChIKeyAZDDVFYPMKMMDB-UHFFFAOYSA-N
MW570.07 g/mol
LogP6.90
Rot. Bonds8

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

N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide (PubChem CID 83275987) has the molecular formula C31H24ClN3O4S and a molecular weight of 570.07 g/mol. Its IUPAC name is N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide.

Molecular Properties

Compound NameN-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
PubChem CID83275987
Molecular FormulaC31H24ClN3O4S
Molecular Weight570.07 g/mol
Exact Mass569.12
IUPAC NameN-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
SMILESCOc1ccc(C)cc1N1C(=O)C(Nc2ccccc2)=C(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O
InChIInChI=1S/C31H24ClN3O4S/c1-19-12-17-26(39-2)25(18-19)35-30(37)27(33-20-8-4-3-5-9-20)28(31(35)38)40-22-15-13-21(14-16-22)34-29(36)23-10-6-7-11-24(23)32/h3-18,33H,1-2H3,(H,34,36)
InChIKeyAZDDVFYPMKMMDB-UHFFFAOYSA-N
XLogP6.90
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.07
LogP ≤ 56.90
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

2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
2-chloro-N-[4-[4-(4-methylanilino)-2,5-dioxo-1-propan-2-ylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277873
N-[4-[1-(2,4-dimethoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83277789
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 71957007
N-[3-[4-(4-methoxyanilino)-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 71957001
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
1-(2-methoxy-5-methylphenyl)-3-phenyl-4-phenylsulfanylpyrrole-2,5-dione
CID 110561802
3-(4-chlorophenyl)-1-(2-methoxy-5-methylphenyl)-4-phenylsulfanylpyrrole-2,5-dione
CID 110571214
N-[4-[4-anilino-1-(3-methoxypropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dichlorobenzamide
CID 83274315
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83276081
N-[4-[1-(3,4-dimethylphenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83276102

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?
The IUPAC name of N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide (CID 83275987) is N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide.
What is the SMILES notation for N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?
The canonical SMILES for N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide is COc1ccc(C)cc1N1C(=O)C(Nc2ccccc2)=C(Sc2ccc(NC(=O)c3ccccc3Cl)cc2)C1=O.
What is the InChIKey of N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?
The InChIKey is AZDDVFYPMKMMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O4S/c1-19-12-17-26(39-2)25(18-19)35-30(37)27(33-20-8-4-3-5-9-20)28(31(35)38)40-22-15-13-21(14-16-22)34-29(36)23-10-6-7-11-24(23)32/h3-18,33H,1-2H3,(H,34,36).
What are the key properties of N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide?
N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide has a molecular weight of 570.07 g/mol, XLogP of 6.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-anilino-1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide is sourced from PubChem (CID 83275987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).