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

C22H23IN2O3S — CID 21167600

IUPACN-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(I)cc3)C2=O)cc1
InChIInChI=1S/C22H23IN2O3S/c1-22(2,3)13-19(26)24-15-6-10-17(11-7-15)29-18-12-20(27)25(21(18)28)16-8-4-14(23)5-9-16/h4-11,18H,12-13H2,1-3H3,(H,24,26)
InChIKeyNMQNJOVCIYDJJO-UHFFFAOYSA-N
MW522.41 g/mol
LogP5.09
Rot. Bonds5

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

N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 21167600) has the molecular formula C22H23IN2O3S and a molecular weight of 522.41 g/mol. Its IUPAC name is N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID21167600
Molecular FormulaC22H23IN2O3S
Molecular Weight522.41 g/mol
Exact Mass522.05
IUPAC NameN-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(I)cc3)C2=O)cc1
InChIInChI=1S/C22H23IN2O3S/c1-22(2,3)13-19(26)24-15-6-10-17(11-7-15)29-18-12-20(27)25(21(18)28)16-8-4-14(23)5-9-16/h4-11,18H,12-13H2,1-3H3,(H,24,26)
InChIKeyNMQNJOVCIYDJJO-UHFFFAOYSA-N
XLogP5.09
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.41
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 21167600) is N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(I)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is NMQNJOVCIYDJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23IN2O3S/c1-22(2,3)13-19(26)24-15-6-10-17(11-7-15)29-18-12-20(27)25(21(18)28)16-8-4-14(23)5-9-16/h4-11,18H,12-13H2,1-3H3,(H,24,26).
What are the key properties of N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 522.41 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 21167600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).