N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide

C27H26N2O3S — CID 23095222

IUPACN-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(C(C)C)cc4)C3=O)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-17(2)19-8-12-22(13-9-19)29-25(30)16-24(27(29)32)33-23-14-10-21(11-15-23)28-26(31)20-6-4-18(3)5-7-20/h4-15,17,24H,16H2,1-3H3,(H,28,31)
InChIKeyARZORLYIBNSWDK-UHFFFAOYSA-N
MW458.58 g/mol
LogP5.79
Rot. Bonds6

About N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide

N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 23095222) has the molecular formula C27H26N2O3S and a molecular weight of 458.58 g/mol. Its IUPAC name is N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
PubChem CID23095222
Molecular FormulaC27H26N2O3S
Molecular Weight458.58 g/mol
Exact Mass458.17
IUPAC NameN-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(C(C)C)cc4)C3=O)cc2)cc1
InChIInChI=1S/C27H26N2O3S/c1-17(2)19-8-12-22(13-9-19)29-25(30)16-24(27(29)32)33-23-14-10-21(11-15-23)28-26(31)20-6-4-18(3)5-7-20/h4-15,17,24H,16H2,1-3H3,(H,28,31)
InChIKeyARZORLYIBNSWDK-UHFFFAOYSA-N
XLogP5.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.58
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-4-methylbenzamide
CID 23099559
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]naphthalene-2-carboxamide
CID 23098692
(E)-N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylprop-2-enamide
CID 23096670
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-3-methylbenzamide
CID 22776655
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505
2-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanyl-N-phenylbenzamide
CID 2951705
2-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanyl-N-(4-methylphenyl)benzamide
CID 5263448
(3S)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylpyrrolidine-2,5-dione
CID 1487266
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide (CID 23095222) is N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(SC3CC(=O)N(c4ccc(C(C)C)cc4)C3=O)cc2)cc1.
What is the InChIKey of N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is ARZORLYIBNSWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3S/c1-17(2)19-8-12-22(13-9-19)29-25(30)16-24(27(29)32)33-23-14-10-21(11-15-23)28-26(31)20-6-4-18(3)5-7-20/h4-15,17,24H,16H2,1-3H3,(H,28,31).
What are the key properties of N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide?
N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 458.58 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 23095222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).