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

C39H38N2O5S — CID 54001361

IUPACN-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCN(c1cccc(C(C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)C(C)(C)C)c1)S(=O)(=O)c1ccc2ccccc2n1
InChIInChI=1S/C39H38N2O5S/c1-38(2,3)35(30-19-13-20-31(24-30)41(4)47(44,45)33-23-22-29-18-11-12-21-32(29)40-33)34-36(42)39(46-37(34)43,25-27-14-7-5-8-15-27)26-28-16-9-6-10-17-28/h5-24,34-35H,25-26H2,1-4H3
InChIKeyKLVSUDSSYTWBPB-UHFFFAOYSA-N
MW646.81 g/mol
LogP7.16
Rot. Bonds9

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

N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide (PubChem CID 54001361) has the molecular formula C39H38N2O5S and a molecular weight of 646.81 g/mol. Its IUPAC name is N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
PubChem CID54001361
Molecular FormulaC39H38N2O5S
Molecular Weight646.81 g/mol
Exact Mass646.25
IUPAC NameN-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide
SMILESCN(c1cccc(C(C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)C(C)(C)C)c1)S(=O)(=O)c1ccc2ccccc2n1
InChIInChI=1S/C39H38N2O5S/c1-38(2,3)35(30-19-13-20-31(24-30)41(4)47(44,45)33-23-22-29-18-11-12-21-32(29)40-33)34-36(42)39(46-37(34)43,25-27-14-7-5-8-15-27)26-28-16-9-6-10-17-28/h5-24,34-35H,25-26H2,1-4H3
InChIKeyKLVSUDSSYTWBPB-UHFFFAOYSA-N
XLogP7.16
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.81
LogP ≤ 57.16
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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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-methylquinoline-2-sulfonamide?
The IUPAC name of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide (CID 54001361) is N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide.
What is the SMILES notation for N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
The canonical SMILES for N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide is CN(c1cccc(C(C2C(=O)OC(Cc3ccccc3)(Cc3ccccc3)C2=O)C(C)(C)C)c1)S(=O)(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
The InChIKey is KLVSUDSSYTWBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38N2O5S/c1-38(2,3)35(30-19-13-20-31(24-30)41(4)47(44,45)33-23-22-29-18-11-12-21-32(29)40-33)34-36(42)39(46-37(34)43,25-27-14-7-5-8-15-27)26-28-16-9-6-10-17-28/h5-24,34-35H,25-26H2,1-4H3.
What are the key properties of N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide?
N-[3-[1-(5,5-dibenzyl-2,4-dioxooxolan-3-yl)-2,2-dimethylpropyl]phenyl]-N-methylquinoline-2-sulfonamide has a molecular weight of 646.81 g/mol, XLogP of 7.16, 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-methylquinoline-2-sulfonamide is sourced from PubChem (CID 54001361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).