2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide

C28H25F2N3O4S — CID 22324785

IUPAC2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
SMILESO=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CNS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H25F2N3O4S/c29-20-9-12-28(24(30)15-20)38(35,36)32-16-23-21-7-4-8-25(34)22(21)10-11-26(23)37-27(17-33-14-13-31-18-33)19-5-2-1-3-6-19/h1-3,5-6,9-15,18,27,32H,4,7-8,16-17H2
InChIKeyUNTPUKZASGNXAZ-UHFFFAOYSA-N
MW537.59 g/mol
LogP4.98
Rot. Bonds9

About 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide

2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide (PubChem CID 22324785) has the molecular formula C28H25F2N3O4S and a molecular weight of 537.59 g/mol. Its IUPAC name is 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
PubChem CID22324785
Molecular FormulaC28H25F2N3O4S
Molecular Weight537.59 g/mol
Exact Mass537.15
IUPAC Name2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide
SMILESO=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CNS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C28H25F2N3O4S/c29-20-9-12-28(24(30)15-20)38(35,36)32-16-23-21-7-4-8-25(34)22(21)10-11-26(23)37-27(17-33-14-13-31-18-33)19-5-2-1-3-6-19/h1-3,5-6,9-15,18,27,32H,4,7-8,16-17H2
InChIKeyUNTPUKZASGNXAZ-UHFFFAOYSA-N
XLogP4.98
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.59
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide with MolForge

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Related Compounds

5-(benzenesulfonylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10206435
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]benzenesulfonamide
CID 10277924
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylamino]benzonitrile
CID 22324935
5-(benzenesulfinylmethyl)-6-(2-imidazol-1-yl-1-phenylethoxy)-3,4-dihydro-2H-naphthalen-1-one
CID 10205453
N-[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methanesulfonamide
CID 10180764
6-(2-imidazol-1-yl-1-phenylethoxy)-5-(2-pyridin-3-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10296825
N-cyclopentyl-2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzamide
CID 10232342
3-[[4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]benzoyl]amino]propanoic acid
CID 22324664
2-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324659
6-[(1S)-2-imidazol-1-yl-1-phenylethoxy]-5-(2-isoquinolin-4-ylethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 20828856
6-(2-imidazol-1-yl-1-pyridin-3-ylethoxy)-5-(propan-2-ylsulfonylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 10115053
4-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methylsulfonyl]-N-prop-2-enylbenzamide
CID 22324949

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide (CID 22324785) is 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide is O=C1CCCc2c1ccc(OC(Cn1ccnc1)c1ccccc1)c2CNS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide?
The InChIKey is UNTPUKZASGNXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N3O4S/c29-20-9-12-28(24(30)15-20)38(35,36)32-16-23-21-7-4-8-25(34)22(21)10-11-26(23)37-27(17-33-14-13-31-18-33)19-5-2-1-3-6-19/h1-3,5-6,9-15,18,27,32H,4,7-8,16-17H2.
What are the key properties of 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide?
2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide has a molecular weight of 537.59 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[[2-(2-imidazol-1-yl-1-phenylethoxy)-5-oxo-7,8-dihydro-6H-naphthalen-1-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 22324785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).