N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

C22H22FIN2O4S — CID 23942728

IUPACN-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1CC(N(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C22H22FIN2O4S/c23-15-6-12-19(13-7-15)31(29,30)26(18-4-2-1-3-5-18)20-14-21(27)25(22(20)28)17-10-8-16(24)9-11-17/h6-13,18,20H,1-5,14H2
InChIKeyNDMDRQCASSWHTC-UHFFFAOYSA-N
MW556.40 g/mol
LogP4.09
Rot. Bonds5

About N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide

N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (PubChem CID 23942728) has the molecular formula C22H22FIN2O4S and a molecular weight of 556.40 g/mol. Its IUPAC name is N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
PubChem CID23942728
Molecular FormulaC22H22FIN2O4S
Molecular Weight556.40 g/mol
Exact Mass556.03
IUPAC NameN-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
SMILESO=C1CC(N(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)C(=O)N1c1ccc(I)cc1
InChIInChI=1S/C22H22FIN2O4S/c23-15-6-12-19(13-7-15)31(29,30)26(18-4-2-1-3-5-18)20-14-21(27)25(22(20)28)17-10-8-16(24)9-11-17/h6-13,18,20H,1-5,14H2
InChIKeyNDMDRQCASSWHTC-UHFFFAOYSA-N
XLogP4.09
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.40
LogP ≤ 54.09
H-Bond Donors ≤ 50
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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Related Compounds

N-cyclohexyl-N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]naphthalene-2-sulfonamide
CID 23802000
N-[4-[3-[cyclopentyl-(4-fluorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23970773
N-cyclopropyl-4-methyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23970823
N-[1-(4-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylbenzenesulfonamide
CID 23801871
N-cyclopentyl-N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzenesulfonamide
CID 23914964
4-chloro-N-[1-(4-cyanophenyl)-2,5-dioxopyrrolidin-3-yl]-N-cyclopentylbenzenesulfonamide
CID 23859050
N-cyclohexyl-N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzenesulfonamide
CID 23830750
4-bromo-N-cyclopropyl-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide
CID 23914944
N-cyclohexyl-N-[2,5-dioxo-1-(4-sulfamoylphenyl)pyrrolidin-3-yl]-4-fluorobenzamide
CID 25039846
N-[4-[3-[benzenesulfonyl(cyclopentyl)amino]-2,5-dioxopyrrolidin-1-yl]phenyl]acetamide
CID 23743588
methyl 4-[3-[(4-acetamidophenyl)sulfonyl-cycloheptylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23772649
ethyl 4-[3-[(4-bromophenyl)sulfonyl-cyclohexylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23743528

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide (CID 23942728) is N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is O=C1CC(N(C2CCCCC2)S(=O)(=O)c2ccc(F)cc2)C(=O)N1c1ccc(I)cc1.
What is the InChIKey of N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is NDMDRQCASSWHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FIN2O4S/c23-15-6-12-19(13-7-15)31(29,30)26(18-4-2-1-3-5-18)20-14-21(27)25(22(20)28)17-10-8-16(24)9-11-17/h6-13,18,20H,1-5,14H2.
What are the key properties of N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide?
N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 556.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-4-fluoro-N-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 23942728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).