3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide

C19H25F2N3O5S — CID 135198047

IUPAC3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide
SMILESCC(C)(CCC/C=C/N1CC(=O)NC1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C19H25F2N3O5S/c1-19(2,9-4-3-5-10-24-12-17(25)22-18(24)26)23-30(27,28)15-8-6-7-14(11-15)29-13-16(20)21/h5-8,10-11,16,23H,3-4,9,12-13H2,1-2H3,(H,22,25,26)/b10-5+
InChIKeyFASFQXKGPXCKCY-BJMVGYQFSA-N
MW445.49 g/mol
LogP2.62
Rot. Bonds11

About 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide

3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide (PubChem CID 135198047) has the molecular formula C19H25F2N3O5S and a molecular weight of 445.49 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide
PubChem CID135198047
Molecular FormulaC19H25F2N3O5S
Molecular Weight445.49 g/mol
Exact Mass445.15
IUPAC Name3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide
SMILESCC(C)(CCC/C=C/N1CC(=O)NC1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1
InChIInChI=1S/C19H25F2N3O5S/c1-19(2,9-4-3-5-10-24-12-17(25)22-18(24)26)23-30(27,28)15-8-6-7-14(11-15)29-13-16(20)21/h5-8,10-11,16,23H,3-4,9,12-13H2,1-2H3,(H,22,25,26)/b10-5+
InChIKeyFASFQXKGPXCKCY-BJMVGYQFSA-N
XLogP2.62
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.49
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-6-[[3-(2,2-difluoroethoxy)phenyl]sulfanylamino]-6-methylhept-1-enyl]-1,3-diazinane-2,4-dione
CID 145227371
3-(2,2-difluoroethoxy)-N-[6-(2,4-dioxoimidazolidin-1-yl)hexyl]benzenesulfonamide
CID 146230379
3-(2,2-difluoroethoxy)-N-[[6-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-pyridinyl]methyl]benzenesulfonamide
CID 146230403
3-(cyclopropylmethoxy)-N-[(E)-6-(2,4-dioxoimidazolidin-1-yl)hex-4-enyl]benzenesulfonamide
CID 134553638
(E)-4-(2,4-dioxoimidazolidin-1-yl)-N-[(2S)-2-[3-(2-fluoropropoxy)phenyl]-2-hydroxybutyl]but-2-ene-1-sulfonamide
CID 170116440
N-[1-(3-aminopropoxy)-2-methylpropan-2-yl]-3-(cyclopropylmethoxy)benzenesulfonamide
CID 58218228
N-[3-(2,2-difluoroethoxy)phenyl]formamide
CID 168653985
3-[(2S)-2-hydroxypropoxy]-N-methylbenzenesulfonamide
CID 175061321
3-cyclopentyloxy-N-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]benzenesulfonamide;3-cyclopentyloxy-N-[[3-(2,4-dioxoimidazolidin-1-yl)phenyl]methyl]benzenesulfonamide;3-cyclopentyloxy-N-[[4-(2,4-dioxoimidazolidin-1-yl)phenyl]methyl]benzenesulfonamide;3-(2-cyclopropylethyl)-N-[[4-(2,4-dioxoimidazolidin-1-yl)phenyl]methyl]benzenesulfonamide;3-(cyclopropylmethoxy)-N-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]benzenesulfonamide;N-[4-(2,4-dioxoimidazolidin-1-yl)phenyl]-3-(2-fluoropropoxy)benzenesulfonamide;N-[[3-(2,4-dioxoimidazolidin-1-yl)phenyl]methyl]-3-(2-fluoropropoxy)benzenesulfonamide
CID 163950999
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756
3-(cyclopropylmethoxy)-N-[3-[2-(2,4-dioxoimidazolidin-1-yl)ethoxy]propyl]benzenesulfonamide
CID 134542844
1-[(E)-5-[(2R)-2-[3-(2-hydroxy-2-methylpropoxy)phenyl]propyl]sulfonylpent-2-enyl]imidazolidine-2,4-dione
CID 147856409

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide?
The IUPAC name of 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide (CID 135198047) is 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide?
The canonical SMILES for 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide is CC(C)(CCC/C=C/N1CC(=O)NC1=O)NS(=O)(=O)c1cccc(OCC(F)F)c1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide?
The InChIKey is FASFQXKGPXCKCY-BJMVGYQFSA-N. The full InChI is InChI=1S/C19H25F2N3O5S/c1-19(2,9-4-3-5-10-24-12-17(25)22-18(24)26)23-30(27,28)15-8-6-7-14(11-15)29-13-16(20)21/h5-8,10-11,16,23H,3-4,9,12-13H2,1-2H3,(H,22,25,26)/b10-5+.
What are the key properties of 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide?
3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide has a molecular weight of 445.49 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-N-[(E)-7-(2,4-dioxoimidazolidin-1-yl)-2-methylhept-6-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 135198047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).