N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

C21H15FN2O3S — CID 15981142

IUPACN-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(F)cc4)cc3c(=O)c2c1
InChIInChI=1S/C21H15FN2O3S/c1-28(26,27)24-17-8-4-14-5-9-20-19(21(25)18(14)11-17)10-15(12-23-20)13-2-6-16(22)7-3-13/h2-12,24H,1H3
InChIKeyNFOCZJWOLLTQEA-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.93
Rot. Bonds3

About N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide

N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (PubChem CID 15981142) has the molecular formula C21H15FN2O3S and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
PubChem CID15981142
Molecular FormulaC21H15FN2O3S
Molecular Weight394.43 g/mol
Exact Mass394.08
IUPAC NameN-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
SMILESCS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(F)cc4)cc3c(=O)c2c1
InChIInChI=1S/C21H15FN2O3S/c1-28(26,27)24-17-8-4-14-5-9-20-19(21(25)18(14)11-17)10-15(12-23-20)13-2-6-16(22)7-3-13/h2-12,24H,1H3
InChIKeyNFOCZJWOLLTQEA-UHFFFAOYSA-N
XLogP3.93
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Methanesulfonamide, N-(4-((1-(3-(4-pyridinyl)propyl)-4-piperidinyl)carbonyl)phenyl)-, dihydrochloride
CID 3087188
[3-Amino-2-(2-methylphenyl)-1-oxidopyridin-4-yl](2,4-difluorophenyl)methanone
CID 24745781
2-(methylsulfonamido)-N-(4-(trifluoromethyl)phenyl)-4-(3-(trifluoromethyl)pyridin-2-yl)benzamide
CID 10255515
N-[3-(1H-indol-4-yl)-5-(pyridine-3-carbonyl)-phenyl]-methanesulfonamide
CID 15602988
N-(3-chloro-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15980822
N-(5-oxo-3-phenyl-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl)methanesulfonamide
CID 15981007
N-[5-oxo-3-(3-thienyl)-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]methanesulfonamide
CID 15981074
N-[5-(4-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981105
N-[5-(2-chlorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981106
N-(2-oxo-5-pyridin-4-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981107
N-(2-oxo-5-pyridin-3-yl-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl)methanesulfonamide
CID 15981108
N-[2-oxo-5-(1H-pyrazol-4-yl)-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide
CID 15981109

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The IUPAC name of N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide (CID 15981142) is N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide.
What is the SMILES notation for N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The canonical SMILES for N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is CS(=O)(=O)Nc1ccc2ccc3ncc(-c4ccc(F)cc4)cc3c(=O)c2c1.
What is the InChIKey of N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
The InChIKey is NFOCZJWOLLTQEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O3S/c1-28(26,27)24-17-8-4-14-5-9-20-19(21(25)18(14)11-17)10-15(12-23-20)13-2-6-16(22)7-3-13/h2-12,24H,1H3.
What are the key properties of N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide?
N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide has a molecular weight of 394.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorophenyl)-2-oxo-7-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-14-yl]methanesulfonamide is sourced from PubChem (CID 15981142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).