14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

C21H20FN5O3S — CID 53310689

IUPAC14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCF)c4)cc3c(=O)c2c1
InChIInChI=1S/C21H20FN5O3S/c1-26(2)31(29,30)25-17-5-3-14-4-6-20-19(21(28)18(14)10-17)9-15(11-23-20)16-12-24-27(13-16)8-7-22/h3-6,9-13,25H,7-8H2,1-2H3
InChIKeyILICPPXYSXACBA-UHFFFAOYSA-N
MW441.49 g/mol
LogP2.80
Rot. Bonds6

About 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene

14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (PubChem CID 53310689) has the molecular formula C21H20FN5O3S and a molecular weight of 441.49 g/mol. Its IUPAC name is 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.

Molecular Properties

Compound Name14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
PubChem CID53310689
Molecular FormulaC21H20FN5O3S
Molecular Weight441.49 g/mol
Exact Mass441.13
IUPAC Name14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
SMILESCN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCF)c4)cc3c(=O)c2c1
InChIInChI=1S/C21H20FN5O3S/c1-26(2)31(29,30)25-17-5-3-14-4-6-20-19(21(28)18(14)10-17)9-15(11-23-20)16-12-24-27(13-16)8-7-22/h3-6,9-13,25H,7-8H2,1-2H3
InChIKeyILICPPXYSXACBA-UHFFFAOYSA-N
XLogP2.80
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The IUPAC name of 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene (CID 53310689) is 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene.
What is the SMILES notation for 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The canonical SMILES for 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(CCF)c4)cc3c(=O)c2c1.
What is the InChIKey of 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
The InChIKey is ILICPPXYSXACBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3S/c1-26(2)31(29,30)25-17-5-3-14-4-6-20-19(21(28)18(14)10-17)9-15(11-23-20)16-12-24-27(13-16)8-7-22/h3-6,9-13,25H,7-8H2,1-2H3.
What are the key properties of 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene?
14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene has a molecular weight of 441.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(dimethylsulfamoylamino)-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaene is sourced from PubChem (CID 53310689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).