2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide

C27H20Cl2N4O5S — CID 19616170

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide
SMILESCS(=O)(=O)CCC(C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C27H20Cl2N4O5S/c1-39(37,38)10-9-24(33-26(35)17-12-19(28)20(29)13-18(17)27(33)36)25(34)31-16-6-4-5-15(11-16)23-14-30-21-7-2-3-8-22(21)32-23/h2-8,11-14,24H,9-10H2,1H3,(H,31,34)
InChIKeyZRKUULQCWCNHDU-UHFFFAOYSA-N
MW583.45 g/mol
LogP4.64
Rot. Bonds7

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide (PubChem CID 19616170) has the molecular formula C27H20Cl2N4O5S and a molecular weight of 583.45 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide
PubChem CID19616170
Molecular FormulaC27H20Cl2N4O5S
Molecular Weight583.45 g/mol
Exact Mass582.05
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide
SMILESCS(=O)(=O)CCC(C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C27H20Cl2N4O5S/c1-39(37,38)10-9-24(33-26(35)17-12-19(28)20(29)13-18(17)27(33)36)25(34)31-16-6-4-5-15(11-16)23-14-30-21-7-2-3-8-22(21)32-23/h2-8,11-14,24H,9-10H2,1H3,(H,31,34)
InChIKeyZRKUULQCWCNHDU-UHFFFAOYSA-N
XLogP4.64
TPSA126.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.45
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-phenylbutanamide
CID 1218089
N-(3-quinoxalin-2-ylphenyl)carbamoyl chloride
CID 73427550
N-(2-chloro-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanamide
CID 24684145
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-[4-(tetrazol-1-yl)phenyl]butanamide
CID 26705757
(4-chlorophenyl)methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 19615457
2-(1,3-dioxoisoindol-2-yl)-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-4-methylsulfonylbutanamide
CID 24535373
3-methyl-N-(3-quinoxalin-2-ylphenyl)benzamide
CID 2224328
1-(4-methoxyphenyl)-3-(3-quinoxalin-2-ylphenyl)urea
CID 1485415
2-(1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 604114
[2-(2,4-dichlorophenyl)-2-oxoethyl] (2S)-2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonylbutanoate
CID 126184662
(2R)-N-(3-chloro-4-fluorophenyl)-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 92688803
4-bromo-N-(3-quinoxalin-2-ylphenyl)benzamide
CID 2233095

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide (CID 19616170) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide is CS(=O)(=O)CCC(C(=O)Nc1cccc(-c2cnc3ccccc3n2)c1)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide?
The InChIKey is ZRKUULQCWCNHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N4O5S/c1-39(37,38)10-9-24(33-26(35)17-12-19(28)20(29)13-18(17)27(33)36)25(34)31-16-6-4-5-15(11-16)23-14-30-21-7-2-3-8-22(21)32-23/h2-8,11-14,24H,9-10H2,1H3,(H,31,34).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide has a molecular weight of 583.45 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylsulfonyl-N-(3-quinoxalin-2-ylphenyl)butanamide is sourced from PubChem (CID 19616170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).