N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

C25H21BrN2O5S — CID 21169032

IUPACN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1OC
InChIInChI=1S/C25H21BrN2O5S/c1-32-20-12-3-15(13-21(20)33-2)24(30)27-17-6-10-19(11-7-17)34-22-14-23(29)28(25(22)31)18-8-4-16(26)5-9-18/h3-13,22H,14H2,1-2H3,(H,27,30)
InChIKeyPSBKCVOJMXFGAH-UHFFFAOYSA-N
MW541.42 g/mol
LogP5.14
Rot. Bonds7

About N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 21169032) has the molecular formula C25H21BrN2O5S and a molecular weight of 541.42 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID21169032
Molecular FormulaC25H21BrN2O5S
Molecular Weight541.42 g/mol
Exact Mass540.04
IUPAC NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1OC
InChIInChI=1S/C25H21BrN2O5S/c1-32-20-12-3-15(13-21(20)33-2)24(30)27-17-6-10-19(11-7-17)34-22-14-23(29)28(25(22)31)18-8-4-16(26)5-9-18/h3-13,22H,14H2,1-2H3,(H,27,30)
InChIKeyPSBKCVOJMXFGAH-UHFFFAOYSA-N
XLogP5.14
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.42
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 23099559
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-[1-(4-acetamidophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23098968
4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21170501
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
N-(4-bromophenyl)-3,4-dimethoxybenzamide
CID 855033
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 19058365
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097307

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 21169032) is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(Br)cc4)C3=O)cc2)cc1OC.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is PSBKCVOJMXFGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrN2O5S/c1-32-20-12-3-15(13-21(20)33-2)24(30)27-17-6-10-19(11-7-17)34-22-14-23(29)28(25(22)31)18-8-4-16(26)5-9-18/h3-13,22H,14H2,1-2H3,(H,27,30).
What are the key properties of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 541.42 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 21169032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).