4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide

C21H17N3O5S3 — CID 23098766

IUPAC4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)C2=O)cc1
InChIInChI=1S/C21H17N3O5S3/c22-20(26)13-3-7-15(8-4-13)24-18(25)12-17(21(24)27)31-16-9-5-14(6-10-16)23-32(28,29)19-2-1-11-30-19/h1-11,17,23H,12H2,(H2,22,26)
InChIKeyLVHSZQLTQZFCBH-UHFFFAOYSA-N
MW487.58 g/mol
LogP3.07
Rot. Bonds7

About 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide

4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide (PubChem CID 23098766) has the molecular formula C21H17N3O5S3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide.

Molecular Properties

Compound Name4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide
PubChem CID23098766
Molecular FormulaC21H17N3O5S3
Molecular Weight487.58 g/mol
Exact Mass487.03
IUPAC Name4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide
SMILESNC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)C2=O)cc1
InChIInChI=1S/C21H17N3O5S3/c22-20(26)13-3-7-15(8-4-13)24-18(25)12-17(21(24)27)31-16-9-5-14(6-10-16)23-32(28,29)19-2-1-11-30-19/h1-11,17,23H,12H2,(H2,22,26)
InChIKeyLVHSZQLTQZFCBH-UHFFFAOYSA-N
XLogP3.07
TPSA126.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
N-[4-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]thiophene-2-sulfonamide
CID 21167700
ethyl 4-[3-[4-(benzenesulfonamido)phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23101041
4-[[4-[1-(4-carbamoylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 21168536
N-[4-[3-(4-acetamidophenyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 19630691
methyl 4-[2,5-dioxo-3-(4-pyrrol-1-ylphenyl)sulfanylpyrrolidin-1-yl]benzoate
CID 19631517
(2,5-dioxopyrrolidin-1-yl) 4-(thiophen-2-ylsulfonylamino)benzoate
CID 86641213
N-[4-(2,5-dioxo-1-phenylpyrrolidin-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 22779670
2-[[4-[1-(4-methoxycarbonylphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 23100475
methyl 4-[3-[4-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099079
N-[4-(2-oxopyrrolidin-1-yl)phenyl]thiophene-2-sulfonamide
CID 7635774
4-[3-[4-[[(E)-2-benzamido-3-(2-nitrophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzamide
CID 21172239

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide?
The IUPAC name of 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide (CID 23098766) is 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide.
What is the SMILES notation for 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide?
The canonical SMILES for 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide is NC(=O)c1ccc(N2C(=O)CC(Sc3ccc(NS(=O)(=O)c4cccs4)cc3)C2=O)cc1.
What is the InChIKey of 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide?
The InChIKey is LVHSZQLTQZFCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O5S3/c22-20(26)13-3-7-15(8-4-13)24-18(25)12-17(21(24)27)31-16-9-5-14(6-10-16)23-32(28,29)19-2-1-11-30-19/h1-11,17,23H,12H2,(H2,22,26).
What are the key properties of 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide?
4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide has a molecular weight of 487.58 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dioxo-3-[4-(thiophen-2-ylsulfonylamino)phenyl]sulfanylpyrrolidin-1-yl]benzamide is sourced from PubChem (CID 23098766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).