3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

C19H25F2N3O6S — CID 87239672

IUPAC3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C19H25F2N3O6S/c1-19(2,8-4-10-29-13-24-9-7-17(25)22-18(24)26)23-31(27,28)15-6-3-5-14(11-15)30-12-16(20)21/h3,5-7,9,11,16,23H,4,8,10,12-13H2,1-2H3,(H,22,25,26)
InChIKeyYEXKMPZVKFRICD-UHFFFAOYSA-N
MW461.49 g/mol
LogP1.69
Rot. Bonds12

About 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide

3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (PubChem CID 87239672) has the molecular formula C19H25F2N3O6S and a molecular weight of 461.49 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
PubChem CID87239672
Molecular FormulaC19H25F2N3O6S
Molecular Weight461.49 g/mol
Exact Mass461.14
IUPAC Name3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
SMILESCC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C19H25F2N3O6S/c1-19(2,8-4-10-29-13-24-9-7-17(25)22-18(24)26)23-31(27,28)15-6-3-5-14(11-15)30-12-16(20)21/h3,5-7,9,11,16,23H,4,8,10,12-13H2,1-2H3,(H,22,25,26)
InChIKeyYEXKMPZVKFRICD-UHFFFAOYSA-N
XLogP1.69
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Uracil, N-((p-ethoxyphenyl)sulfonyl)-5-fluoro-
CID 603741
Uracil, 5-fluoro-N-((p-(2-methylpropoxy)phenyl)sulfonyl)-
CID 935600
Uracil, 5-fluoro-N-((p-propoxyphenyl)sulfonyl)-
CID 3064722
3-(cyclopropylmethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide
CID 57386789
3-(cyclopropylmethoxy)-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
CID 60154848
3-(2,2-difluoroethoxy)-N-[2-[4-[(2,4-dioxopyrimidin-1-yl)methyl]phenyl]propan-2-yl]benzenesulfonamide
CID 60154751
N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]-3-methoxybenzenesulfonamide
CID 60154753
3-cyclopentyloxy-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
CID 60154849
3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxopyrimidin-1-yl)-2-methylhept-5-en-2-yl]benzenesulfonamide
CID 60154850
N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]-3-methoxybenzenesulfonamide
CID 57386528
N-[(1R)-1-[3-(2,2-difluoroethoxy)phenyl]ethyl]-3-[(2,4-dioxopyrimidin-1-yl)methoxy]propane-1-sulfonamide
CID 44544652
3-(cyclopropylmethoxy)-N-[1-[3-[(2,4-dioxopyrimidin-1-yl)methoxy]propyl]cyclopropyl]benzenesulfonamide
CID 58218248

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide (CID 87239672) is 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is CC(C)(CCCOCn1ccc(=O)[nH]c1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
The InChIKey is YEXKMPZVKFRICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N3O6S/c1-19(2,8-4-10-29-13-24-9-7-17(25)22-18(24)26)23-31(27,28)15-6-3-5-14(11-15)30-12-16(20)21/h3,5-7,9,11,16,23H,4,8,10,12-13H2,1-2H3,(H,22,25,26).
What are the key properties of 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide?
3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 1.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[5-[(2,4-dioxopyrimidin-1-yl)methoxy]-2-methylpentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 87239672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).