N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide

C35H36N2O5S — CID 54241809

IUPACN-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCN(c1cccc(C(C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)C(C)(C)C)c1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C35H36N2O5S/c1-34(2,3)31(27-18-13-19-28(22-27)37(4)43(40,41)29-20-11-12-21-36-29)30-32(38)35(42-33(30)39,23-25-14-7-5-8-15-25)24-26-16-9-6-10-17-26/h5-22,30-31H,23-24H2,1-4H3
InChIKeyQQNYSNSOMGTYMB-UHFFFAOYSA-N
MW596.75 g/mol
LogP6.00
Rot. Bonds9

About N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide

N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide (PubChem CID 54241809) has the molecular formula C35H36N2O5S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
PubChem CID54241809
Molecular FormulaC35H36N2O5S
Molecular Weight596.75 g/mol
Exact Mass596.23
IUPAC NameN-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
SMILESCN(c1cccc(C(C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)C(C)(C)C)c1)S(=O)(=O)c1ccccn1
InChIInChI=1S/C35H36N2O5S/c1-34(2,3)31(27-18-13-19-28(22-27)37(4)43(40,41)29-20-11-12-21-36-29)30-32(38)35(42-33(30)39,23-25-14-7-5-8-15-25)24-26-16-9-6-10-17-26/h5-22,30-31H,23-24H2,1-4H3
InChIKeyQQNYSNSOMGTYMB-UHFFFAOYSA-N
XLogP6.00
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.75
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[1-(2,4-dioxo-5,5-dipropyloxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide
CID 54281077
N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
CID 54001361
5,5-dibenzyl-3-[1-[3-(1H-imidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]oxolane-2,4-dione
CID 54414458
3-[1-[3-(1H-benzimidazol-2-ylsulfonylmethyl)phenyl]-2,2-dimethylpropyl]-5,5-dipropyloxolane-2,4-dione
CID 54240732
N-[3-[cyclopropyl-(2,4-dioxo-5,5-dipropyloxolan-3-yl)methyl]phenyl]-N-methyl-1H-benzimidazole-2-sulfonamide
CID 54061499
N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]-N-methylquinoline-2-sulfonamide
CID 54003084
N-[3-[cyclopropyl-(5,5-dibenzyl-4-hydroxy-2-oxofuran-3-yl)methyl]phenyl]-N-methyl-7H-purine-6-sulfonamide
CID 139715081
N-methyl-N-(4-methylphenyl)pyridine-2-sulfonamide
CID 71774254
N-(2,2-dimethylpropyl)-N-phenylpyridine-2-sulfonamide
CID 67698649
3-[cyclopropyl-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)methyl]benzamide
CID 54091043
N-benzyl-N-phenylpyridine-2-sulfonamide
CID 102301711
5,5-dibenzyl-3-[2,2-dimethyl-1-[3-[(1-methylimidazol-4-yl)sulfonylmethyl]phenyl]propyl]-4-hydroxyfuran-2-one
CID 70070457

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide (CID 54241809) is N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide is CN(c1cccc(C(C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)C(C)(C)C)c1)S(=O)(=O)c1ccccn1.
What is the InChIKey of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
The InChIKey is QQNYSNSOMGTYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O5S/c1-34(2,3)31(27-18-13-19-28(22-27)37(4)43(40,41)29-20-11-12-21-36-29)30-32(38)35(42-33(30)39,23-25-14-7-5-8-15-25)24-26-16-9-6-10-17-26/h5-22,30-31H,23-24H2,1-4H3.
What are the key properties of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide?
N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide has a molecular weight of 596.75 g/mol, XLogP of 6.00, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylpyridine-2-sulfonamide is sourced from PubChem (CID 54241809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).