N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide

C36H41N3O5S — CID 57277440

IUPACN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(C3C(=O)CC(CCc4ccccc4)(CCc4ccccc4)OC3=O)C(C)(C)C)c2)c1
InChIInChI=1S/C36H41N3O5S/c1-35(2,3)33(28-16-11-17-29(22-28)38-45(42,43)31-24-39(4)25-37-31)32-30(40)23-36(44-34(32)41,20-18-26-12-7-5-8-13-26)21-19-27-14-9-6-10-15-27/h5-17,22,24-25,32-33,38H,18-21,23H2,1-4H3
InChIKeyVYYCERGXBNZOFC-UHFFFAOYSA-N
MW627.81 g/mol
LogP6.49
Rot. Bonds11

About N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide

N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 57277440) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID57277440
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC NameN-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2cccc(C(C3C(=O)CC(CCc4ccccc4)(CCc4ccccc4)OC3=O)C(C)(C)C)c2)c1
InChIInChI=1S/C36H41N3O5S/c1-35(2,3)33(28-16-11-17-29(22-28)38-45(42,43)31-24-39(4)25-37-31)32-30(40)23-36(44-34(32)41,20-18-26-12-7-5-8-13-26)21-19-27-14-9-6-10-15-27/h5-17,22,24-25,32-33,38H,18-21,23H2,1-4H3
InChIKeyVYYCERGXBNZOFC-UHFFFAOYSA-N
XLogP6.49
TPSA107.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 57277440) is N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2cccc(C(C3C(=O)CC(CCc4ccccc4)(CCc4ccccc4)OC3=O)C(C)(C)C)c2)c1.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is VYYCERGXBNZOFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-35(2,3)33(28-16-11-17-29(22-28)38-45(42,43)31-24-39(4)25-37-31)32-30(40)23-36(44-34(32)41,20-18-26-12-7-5-8-13-26)21-19-27-14-9-6-10-15-27/h5-17,22,24-25,32-33,38H,18-21,23H2,1-4H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 627.81 g/mol, XLogP of 6.49, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,4-dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]-2,2-dimethylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 57277440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).