2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide

C29H21BrN2O4S — CID 3651935

IUPAC2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide
SMILESCc1ccc(N2C(=O)c3ccc(Oc4ccc(NC(=O)CSc5ccc(Br)cc5)cc4)cc3C2=O)cc1
InChIInChI=1S/C29H21BrN2O4S/c1-18-2-8-21(9-3-18)32-28(34)25-15-12-23(16-26(25)29(32)35)36-22-10-6-20(7-11-22)31-27(33)17-37-24-13-4-19(30)5-14-24/h2-16H,17H2,1H3,(H,31,33)
InChIKeyZCKCYIXWSXIVOV-UHFFFAOYSA-N
MW573.47 g/mol
LogP7.08
Rot. Bonds7

About 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide

2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide (PubChem CID 3651935) has the molecular formula C29H21BrN2O4S and a molecular weight of 573.47 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide
PubChem CID3651935
Molecular FormulaC29H21BrN2O4S
Molecular Weight573.47 g/mol
Exact Mass572.04
IUPAC Name2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide
SMILESCc1ccc(N2C(=O)c3ccc(Oc4ccc(NC(=O)CSc5ccc(Br)cc5)cc4)cc3C2=O)cc1
InChIInChI=1S/C29H21BrN2O4S/c1-18-2-8-21(9-3-18)32-28(34)25-15-12-23(16-26(25)29(32)35)36-22-10-6-20(7-11-22)31-27(33)17-37-24-13-4-19(30)5-14-24/h2-16H,17H2,1H3,(H,31,33)
InChIKeyZCKCYIXWSXIVOV-UHFFFAOYSA-N
XLogP7.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.47
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-methylphenyl)-2-[4-[4-[5-[(4-methylphenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 3094264
4-[5-(4-methylphenoxy)-1,3-dioxoisoindol-2-yl]benzoate
CID 7046804
N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-2-phenylsulfanylacetamide
CID 1293809
2-methyl-5-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 59133266
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
N-(4-bromophenyl)-3-(4-methylphenyl)sulfanylpropanamide
CID 544368
2-(4-bromophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 1278156
N-methyl-2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindole-5-carboxamide
CID 22899387
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
2-[4-[[2-(4-bromophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenoxy]acetic acid
CID 17172389
2-(4-amino-3-methylphenyl)sulfanyl-N-(4-methylphenyl)acetamide
CID 79147675

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide (CID 3651935) is 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide is Cc1ccc(N2C(=O)c3ccc(Oc4ccc(NC(=O)CSc5ccc(Br)cc5)cc4)cc3C2=O)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide?
The InChIKey is ZCKCYIXWSXIVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21BrN2O4S/c1-18-2-8-21(9-3-18)32-28(34)25-15-12-23(16-26(25)29(32)35)36-22-10-6-20(7-11-22)31-27(33)17-37-24-13-4-19(30)5-14-24/h2-16H,17H2,1H3,(H,31,33).
What are the key properties of 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide?
2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide has a molecular weight of 573.47 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-N-[4-[2-(4-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]acetamide is sourced from PubChem (CID 3651935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).