N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide

C19H16BrF2NO5S — CID 166369752

IUPACN-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
SMILESCc1ccc(OCC(=O)NS(=O)(=O)c2cc(F)c(F)c(Br)c2)c2c1C(C)CC2=O
InChIInChI=1S/C19H16BrF2NO5S/c1-9-3-4-15(18-14(24)5-10(2)17(9)18)28-8-16(25)23-29(26,27)11-6-12(20)19(22)13(21)7-11/h3-4,6-7,10H,5,8H2,1-2H3,(H,23,25)
InChIKeyCXELIVDJSTWLIX-UHFFFAOYSA-N
MW488.31 g/mol
LogP3.61
Rot. Bonds5

About N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide

N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide (PubChem CID 166369752) has the molecular formula C19H16BrF2NO5S and a molecular weight of 488.31 g/mol. Its IUPAC name is N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide.

Molecular Properties

Compound NameN-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
PubChem CID166369752
Molecular FormulaC19H16BrF2NO5S
Molecular Weight488.31 g/mol
Exact Mass486.99
IUPAC NameN-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
SMILESCc1ccc(OCC(=O)NS(=O)(=O)c2cc(F)c(F)c(Br)c2)c2c1C(C)CC2=O
InChIInChI=1S/C19H16BrF2NO5S/c1-9-3-4-15(18-14(24)5-10(2)17(9)18)28-8-16(25)23-29(26,27)11-6-12(20)19(22)13(21)7-11/h3-4,6-7,10H,5,8H2,1-2H3,(H,23,25)
InChIKeyCXELIVDJSTWLIX-UHFFFAOYSA-N
XLogP3.61
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide
CID 167802037
2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(2-methylphenyl)sulfonylacetamide
CID 167782230
2-[(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(4-methyl-3-sulfamoylphenyl)acetamide
CID 42952442
N-cyclopropyl-2-[[(1S)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxy]acetamide
CID 51446448
2-[[(1R)-1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 25485900
2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(2-phenylphenyl)acetamide
CID 24582157
2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(3-iodophenyl)acetamide
CID 24582153
N-benzyl-2-[[(1R)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]acetamide
CID 26565052
N-benzhydryl-2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]acetamide
CID 40803983
2-[(7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl)oxy]-N-(2-phenylsulfanylethyl)acetamide
CID 24512004
(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl) 4-bromobenzenesulfonate
CID 24580990
2-[[(1S)-7-fluoro-1-methyl-3-oxo-1,2-dihydroinden-4-yl]oxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 167420894

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide?
The IUPAC name of N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide (CID 166369752) is N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide.
What is the SMILES notation for N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide?
The canonical SMILES for N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide is Cc1ccc(OCC(=O)NS(=O)(=O)c2cc(F)c(F)c(Br)c2)c2c1C(C)CC2=O.
What is the InChIKey of N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide?
The InChIKey is CXELIVDJSTWLIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrF2NO5S/c1-9-3-4-15(18-14(24)5-10(2)17(9)18)28-8-16(25)23-29(26,27)11-6-12(20)19(22)13(21)7-11/h3-4,6-7,10H,5,8H2,1-2H3,(H,23,25).
What are the key properties of N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide?
N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide has a molecular weight of 488.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4,5-difluorophenyl)sulfonyl-2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetamide is sourced from PubChem (CID 166369752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).