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

C20H15BrN2O4S3 — CID 21167700

IUPACN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide
SMILESO=C1CC(Sc2ccc(NS(=O)(=O)c3cccs3)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O4S3/c21-13-3-7-15(8-4-13)23-18(24)12-17(20(23)25)29-16-9-5-14(6-10-16)22-30(26,27)19-2-1-11-28-19/h1-11,17,22H,12H2
InChIKeyBATHITIHGCKZPJ-UHFFFAOYSA-N
MW523.46 g/mol
LogP4.74
Rot. Bonds6

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

N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide (PubChem CID 21167700) has the molecular formula C20H15BrN2O4S3 and a molecular weight of 523.46 g/mol. Its IUPAC name is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide
PubChem CID21167700
Molecular FormulaC20H15BrN2O4S3
Molecular Weight523.46 g/mol
Exact Mass521.94
IUPAC NameN-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide
SMILESO=C1CC(Sc2ccc(NS(=O)(=O)c3cccs3)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C20H15BrN2O4S3/c21-13-3-7-15(8-4-13)23-18(24)12-17(20(23)25)29-16-9-5-14(6-10-16)22-30(26,27)19-2-1-11-28-19/h1-11,17,22H,12H2
InChIKeyBATHITIHGCKZPJ-UHFFFAOYSA-N
XLogP4.74
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.46
LogP ≤ 54.74
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-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide
CID 23097746
4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide
CID 23098766
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-fluorobenzamide
CID 23099963
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]butanamide
CID 22782076
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]-3,3-dimethylbutanamide
CID 23097307
(3S)-3-(4-bromophenyl)sulfanyl-1-(3,5-dichlorophenyl)pyrrolidine-2,5-dione
CID 1206931
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 23101109
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
N-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7635774
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-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide?
The IUPAC name of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide (CID 21167700) is N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide?
The canonical SMILES for N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide is O=C1CC(Sc2ccc(NS(=O)(=O)c3cccs3)cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide?
The InChIKey is BATHITIHGCKZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O4S3/c21-13-3-7-15(8-4-13)23-18(24)12-17(20(23)25)29-16-9-5-14(6-10-16)22-30(26,27)19-2-1-11-28-19/h1-11,17,22H,12H2.
What are the key properties of N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide?
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide has a molecular weight of 523.46 g/mol, XLogP of 4.74, 6 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]thiophene-2-sulfonamide is sourced from PubChem (CID 21167700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).