N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide

C24H28N2O4S — CID 22781255

IUPACN-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)CC(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H28N2O4S/c1-5-30-18-10-8-17(9-11-18)26-22(28)14-20(23(26)29)31-19-12-6-16(7-13-19)25-21(27)15-24(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,25,27)
InChIKeyPNRBVLAYGJKJFA-UHFFFAOYSA-N
MW440.57 g/mol
LogP4.88
Rot. Bonds7

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

N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 22781255) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID22781255
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC NameN-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)CC(C)(C)C)cc3)C2=O)cc1
InChIInChI=1S/C24H28N2O4S/c1-5-30-18-10-8-17(9-11-18)26-22(28)14-20(23(26)29)31-19-12-6-16(7-13-19)25-21(27)15-24(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,25,27)
InChIKeyPNRBVLAYGJKJFA-UHFFFAOYSA-N
XLogP4.88
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.88
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

4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 21167600
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23097307
2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99128945
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129739
1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
N-(4-bromophenyl)-3-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanamide
CID 51562138
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23101363
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
N-[4-[1-(4-butoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-4-methoxybenzamide
CID 23100505

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 22781255) is N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CCOc1ccc(N2C(=O)CC(Sc3ccc(NC(=O)CC(C)(C)C)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is PNRBVLAYGJKJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4S/c1-5-30-18-10-8-17(9-11-18)26-22(28)14-20(23(26)29)31-19-12-6-16(7-13-19)25-21(27)15-24(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,25,27).
What are the key properties of N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 440.57 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 22781255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).