N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

C18H16BrFN2O3S — CID 16823326

IUPACN-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)Nc3ccc(Br)cc3F)cc3c2N1CCC3
InChIInChI=1S/C18H16BrFN2O3S/c19-13-4-5-16(15(20)10-13)21-26(24,25)14-8-11-2-1-7-22-17(23)6-3-12(9-14)18(11)22/h4-5,8-10,21H,1-3,6-7H2
InChIKeyFXSFAYPGTQQTRY-UHFFFAOYSA-N
MW439.31 g/mol
LogP3.61
Rot. Bonds3

About N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide

N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (PubChem CID 16823326) has the molecular formula C18H16BrFN2O3S and a molecular weight of 439.31 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
PubChem CID16823326
Molecular FormulaC18H16BrFN2O3S
Molecular Weight439.31 g/mol
Exact Mass438.00
IUPAC NameN-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)Nc3ccc(Br)cc3F)cc3c2N1CCC3
InChIInChI=1S/C18H16BrFN2O3S/c19-13-4-5-16(15(20)10-13)21-26(24,25)14-8-11-2-1-7-22-17(23)6-3-12(9-14)18(11)22/h4-5,8-10,21H,1-3,6-7H2
InChIKeyFXSFAYPGTQQTRY-UHFFFAOYSA-N
XLogP3.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.31
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 16823325
N-(2-ethoxyphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7161405
N-(3,5-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527106
N-(3,4-dichlorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527133
N-[4-[(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)sulfonylamino]phenyl]acetamide
CID 7527140
2-oxo-N-(4-propan-2-ylphenyl)-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 22584686
N-(3-chloro-4-fluorophenyl)-2-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7287011
4-methyl-N-(2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)benzenesulfonamide
CID 7527009
N-(5-chloro-2-cyanophenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526435
N-(4-butylphenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide
CID 7527025
N-(5-chloro-2-methoxyphenyl)-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
CID 7526500
N-(4-bromo-2-fluorophenyl)-3,5-dichlorobenzenesulfonamide
CID 28829056

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide (CID 16823326) is N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is O=C1CCc2cc(S(=O)(=O)Nc3ccc(Br)cc3F)cc3c2N1CCC3.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
The InChIKey is FXSFAYPGTQQTRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFN2O3S/c19-13-4-5-16(15(20)10-13)21-26(24,25)14-8-11-2-1-7-22-17(23)6-3-12(9-14)18(11)22/h4-5,8-10,21H,1-3,6-7H2.
What are the key properties of N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide?
N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide has a molecular weight of 439.31 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene-7-sulfonamide is sourced from PubChem (CID 16823326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).