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

C22H23BrN2O3S — CID 23097307

IUPACN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C22H23BrN2O3S/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)
InChIKeyQUSAZDVRHXWIED-UHFFFAOYSA-N
MW475.41 g/mol
LogP5.25
Rot. Bonds5

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

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (PubChem CID 23097307) has the molecular formula C22H23BrN2O3S and a molecular weight of 475.41 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
PubChem CID23097307
Molecular FormulaC22H23BrN2O3S
Molecular Weight475.41 g/mol
Exact Mass474.06
IUPAC NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1
InChIInChI=1S/C22H23BrN2O3S/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)
InChIKeyQUSAZDVRHXWIED-UHFFFAOYSA-N
XLogP5.25
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.41
LogP ≤ 55.25
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-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 21167600
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
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]-4-methylbenzamide
CID 23099559
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099963
2-(4-chlorophenyl)-N-[4-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]acetamide
CID 23098457
4-[[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21170501
N-(4-bromophenyl)-2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanylacetamide
CID 1070809
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169032
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide (CID 23097307) is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is CC(C)(C)CC(=O)Nc1ccc(SC2CC(=O)N(c3ccc(Br)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
The InChIKey is QUSAZDVRHXWIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O3S/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-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide?
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide has a molecular weight of 475.41 g/mol, XLogP of 5.25, 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-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 23097307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).