N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

C33H37F3N2O5S — CID 54451550

IUPACN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C33H37F3N2O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-15-14-24(21-37-27)33(34,35)36/h6-15,19,21,28-29,38H,5,16-18,20H2,1-4H3
InChIKeyWVIFEYQYRGNAEY-UHFFFAOYSA-N
MW630.73 g/mol
LogP7.33
Rot. Bonds10

About N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide

N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (PubChem CID 54451550) has the molecular formula C33H37F3N2O5S and a molecular weight of 630.73 g/mol. Its IUPAC name is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
PubChem CID54451550
Molecular FormulaC33H37F3N2O5S
Molecular Weight630.73 g/mol
Exact Mass630.24
IUPAC NameN-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
SMILESCCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C33H37F3N2O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-15-14-24(21-37-27)33(34,35)36/h6-15,19,21,28-29,38H,5,16-18,20H2,1-4H3
InChIKeyWVIFEYQYRGNAEY-UHFFFAOYSA-N
XLogP7.33
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.73
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 54682461
Tipranavir C-14
CID 54728557
2-Pyridinesulfonamide, N-(3-((1S)-1-((6R)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl)propyl)phenyl)-5-(trifluoromethyl)-
CID 54688876
2-Pyridinesulfonamide, N-[3-[(1S)-1-[(6S)-5,6-dihydro-4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-2H-pyran-3-yl]propyl]phenyl]-5-(trifluoromethyl)-
CID 54682815
N-[3-[(1R)-1-[(2S)-4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 54688875
5-cyano-N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)pyridine-2-sulfonamide
CID 53731093
N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)-2,2-dimethylpropyl]phenyl)-5-amino-2-pyridinesulfonamide
CID 54434514
5-amino-N-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-3H-pyran-5-yl)-2,2-dimethyl-propyl]phenyl]pyridine-2-sulfonamide
CID 54688907
N-[3-[1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
CID 54731887
N-(3-[1-(5,6-Dihydro-4-hydroxy-2-oxo-6-phenethyl-6-propyl-2H-pyran-3-yl)-2,2-dimethylpropyl]phenyl)-5-nitro-2-pyridinesulfonamide
CID 54282563
N-[3-[1-(4-hydroxy-6-oxo-2-phenethyl-2-propyl-1,3-dioxin-5-yl)propyl]phenyl]pyridine-2-sulfonamide
CID 482739
CID 9830191
CID 9830191

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The IUPAC name of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide (CID 54451550) is N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide.
What is the SMILES notation for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The canonical SMILES for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
The InChIKey is WVIFEYQYRGNAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F3N2O5S/c1-5-17-32(18-16-22-10-7-6-8-11-22)20-26(39)28(30(40)43-32)29(31(2,3)4)23-12-9-13-25(19-23)38-44(41,42)27-15-14-24(21-37-27)33(34,35)36/h6-15,19,21,28-29,38H,5,16-18,20H2,1-4H3.
What are the key properties of N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide?
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide has a molecular weight of 630.73 g/mol, XLogP of 7.33, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide is sourced from PubChem (CID 54451550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).