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

C21H17IN2O4S2 — CID 23801812

IUPACN-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESO=C1CC(N(Cc2ccccc2)S(=O)(=O)c2cccs2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C21H17IN2O4S2/c22-16-8-10-17(11-9-16)24-19(25)13-18(21(24)26)23(14-15-5-2-1-3-6-15)30(27,28)20-7-4-12-29-20/h1-12,18H,13-14H2
InChIKeyHLCGVWQSIZDUOX-UHFFFAOYSA-N
MW552.42 g/mol
LogP3.88
Rot. Bonds6

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

N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide (PubChem CID 23801812) has the molecular formula C21H17IN2O4S2 and a molecular weight of 552.42 g/mol. Its IUPAC name is N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
PubChem CID23801812
Molecular FormulaC21H17IN2O4S2
Molecular Weight552.42 g/mol
Exact Mass551.97
IUPAC NameN-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
SMILESO=C1CC(N(Cc2ccccc2)S(=O)(=O)c2cccs2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C21H17IN2O4S2/c22-16-8-10-17(11-9-16)24-19(25)13-18(21(24)26)23(14-15-5-2-1-3-6-15)30(27,28)20-7-4-12-29-20/h1-12,18H,13-14H2
InChIKeyHLCGVWQSIZDUOX-UHFFFAOYSA-N
XLogP3.88
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.42
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23886751
N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-morpholin-4-ylethyl)thiophene-2-sulfonamide
CID 23942748
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(pyridin-3-ylmethyl)thiophene-2-sulfonamide
CID 23886714
N-[(2-chlorophenyl)methyl]-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 25044940
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23743670
N-(1,3-benzodioxol-5-ylmethyl)-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772775
N-benzyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23772824
[4-[3-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylsulfonyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl] acetate
CID 23914869
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)thiophene-2-sulfonamide
CID 23886722
N-(1-benzylpiperidin-4-yl)-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide
CID 23772872
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-prop-2-enylthiophene-2-sulfonamide
CID 23743563
4-[3-[benzyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzenesulfonamide
CID 25038329

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
The IUPAC name of N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide (CID 23801812) is N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide is O=C1CC(N(Cc2ccccc2)S(=O)(=O)c2cccs2)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
The InChIKey is HLCGVWQSIZDUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17IN2O4S2/c22-16-8-10-17(11-9-16)24-19(25)13-18(21(24)26)23(14-15-5-2-1-3-6-15)30(27,28)20-7-4-12-29-20/h1-12,18H,13-14H2.
What are the key properties of N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide?
N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide has a molecular weight of 552.42 g/mol, XLogP of 3.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 23801812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).