2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide

C28H32I3NO3S — CID 153287257

IUPAC2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C28H32I3NO3S/c29-21-15-24(26(31)25(30)16-21)28(33)32-36(34,35)27-22(18-9-3-4-10-18)13-20(17-7-1-2-8-17)14-23(27)19-11-5-6-12-19/h13-19H,1-12H2,(H,32,33)
InChIKeyIZHDQQCREGBJAS-UHFFFAOYSA-N
MW843.35 g/mol
LogP8.59
Rot. Bonds6

About 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide

2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide (PubChem CID 153287257) has the molecular formula C28H32I3NO3S and a molecular weight of 843.35 g/mol. Its IUPAC name is 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide.

Molecular Properties

Compound Name2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide
PubChem CID153287257
Molecular FormulaC28H32I3NO3S
Molecular Weight843.35 g/mol
Exact Mass842.92
IUPAC Name2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1)c1cc(I)cc(I)c1I
InChIInChI=1S/C28H32I3NO3S/c29-21-15-24(26(31)25(30)16-21)28(33)32-36(34,35)27-22(18-9-3-4-10-18)13-20(17-7-1-2-8-17)14-23(27)19-11-5-6-12-19/h13-19H,1-12H2,(H,32,33)
InChIKeyIZHDQQCREGBJAS-UHFFFAOYSA-N
XLogP8.59
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.35
LogP ≤ 58.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2,4-dicyclohexyl-6-[3-[3-[3,5-dicyclopentyl-2-[(2,3,5-triiodobenzoyl)sulfamoyl]phenyl]cyclopentyl]cyclohexyl]phenyl]sulfonyl-2,3,5-triiodobenzamide
CID 155096485
2,6-dicyclohexyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 170531052
2,3,5-triiodo-N-(2-iodophenyl)sulfonylbenzamide
CID 152996078
2,5-dicyclopentyl-4-(2,3,5-triiodobenzoyl)oxybenzenesulfonate
CID 153471736
2,3,5-triiodobenzohydrazide
CID 15515243
N-butylsulfonyl-2,3,5-triiodobenzamide
CID 153287282
2,4-diiodo-6-[(2,3,5,6-tetrafluoro-4-hydroxyphenyl)sulfonylcarbamoyl]phenolate
CID 171407087
N-[(1-hydroxy-4-methylcyclohexyl)methyl]-2,3,5-triiodobenzamide
CID 65120111
2,3,5-triiodo-N-[2-(methanesulfonamido)-2-oxoethyl]-N-methylbenzamide
CID 153287417
1-(2,3,5-triiodophenyl)ethanone
CID 66827286
CID 91016004
CID 91016004
3-methyl-2-[[(2,3,5-triiodobenzoyl)amino]methyl]butanoic acid
CID 65220471

Frequently Asked Questions

What is the IUPAC name of 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide?
The IUPAC name of 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide (CID 153287257) is 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide.
What is the SMILES notation for 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide?
The canonical SMILES for 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide is O=C(NS(=O)(=O)c1c(C2CCCC2)cc(C2CCCC2)cc1C1CCCC1)c1cc(I)cc(I)c1I.
What is the InChIKey of 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide?
The InChIKey is IZHDQQCREGBJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32I3NO3S/c29-21-15-24(26(31)25(30)16-21)28(33)32-36(34,35)27-22(18-9-3-4-10-18)13-20(17-7-1-2-8-17)14-23(27)19-11-5-6-12-19/h13-19H,1-12H2,(H,32,33).
What are the key properties of 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide?
2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide has a molecular weight of 843.35 g/mol, XLogP of 8.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-triiodo-N-(2,4,6-tricyclopentylphenyl)sulfonylbenzamide is sourced from PubChem (CID 153287257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).