N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide

C20H17FN2O2S2 — CID 58613417

IUPACN-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3ncsc32)c1
InChIInChI=1S/C20H17FN2O2S2/c1-27(24,25)23-16-4-2-3-13(9-16)10-18-17-7-6-15(21)11-14(17)5-8-19-20(18)26-12-22-19/h2-4,6-7,9-12,23H,5,8H2,1H3/b18-10-
InChIKeyGMMCSVHNNUHCTI-ZDLGFXPLSA-N
MW400.50 g/mol
LogP4.34
Rot. Bonds3

About N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide

N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide (PubChem CID 58613417) has the molecular formula C20H17FN2O2S2 and a molecular weight of 400.50 g/mol. Its IUPAC name is N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
PubChem CID58613417
Molecular FormulaC20H17FN2O2S2
Molecular Weight400.50 g/mol
Exact Mass400.07
IUPAC NameN-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3ncsc32)c1
InChIInChI=1S/C20H17FN2O2S2/c1-27(24,25)23-16-4-2-3-13(9-16)10-18-17-7-6-15(21)11-14(17)5-8-19-20(18)26-12-22-19/h2-4,6-7,9-12,23H,5,8H2,1H3/b18-10-
InChIKeyGMMCSVHNNUHCTI-ZDLGFXPLSA-N
XLogP4.34
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide (CID 58613417) is N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(/C=C2/c3ccc(F)cc3CCc3ncsc32)c1.
What is the InChIKey of N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
The InChIKey is GMMCSVHNNUHCTI-ZDLGFXPLSA-N. The full InChI is InChI=1S/C20H17FN2O2S2/c1-27(24,25)23-16-4-2-3-13(9-16)10-18-17-7-6-15(21)11-14(17)5-8-19-20(18)26-12-22-19/h2-4,6-7,9-12,23H,5,8H2,1H3/b18-10-.
What are the key properties of N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide?
N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide has a molecular weight of 400.50 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(Z)-(12-fluoro-4-thia-6-azatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,11,13-pentaen-2-ylidene)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 58613417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).